Job Opportunities in the Molecular Sciences


We are pleased to provide links to current job openings in the computational molecular sciences.  If you would like us to add a position description here, please contact us at info@molssi.org.

Active Job Posts

  • Postdoctoral Fellow Position in Multiscale Dynamic Simulations of Ion Transport Proteins (June 27 2022)

    Highly motivated candidates are invited to apply for a joint postdoctoral fellow position in the groups of Prof. Emilie Guidez and Prof. Hai Lin at the University of Colorado Denver. The research will focus on the development of advanced electronic-structure an molecular dynamics algorithms for multiscale simulations of ion transport proteins. Applicants should have a strong background in physics and chemistry. A PhD in physics, chemistry, or related fields must be completed (mandatory) by the time of hiring. Experience in programming (FORTRAN, C, Python, UNIX script, etc.) is required. Knowledge in electronic-structure theory is preferred. Knowledge in biology and of the GAMESS code will be a plus but is not required. Ability to work independently as well as in a team is crucial.

    Our recent research is described in

    J. Chem. Theory Comput. 2021, 17, 5456-5465.

    Wiley Interdiscip. Rev. Comput. Mol. Sci. 2017, 7, e1310

    Check links below for more information

    https://clas.ucdenver.edu/chemistry/emilie-guidez
    https://clas.ucdenver.edu/hai-lin/

    The initial appointment is 12 month and is renewable subjected to mutual agreement.

    To apply, please email the following materials to emilie.guidez@ucdenver.edu and hai.lin@ucdenver.edu

    1. A Letter of interest
    2. An up-to-date CV with publication list
    3. Three reference letters

    The position is open until filled. The Chemistry Department and CU-Denver are committed to diversity and equality in education and employment. The University of Colorado Denver requires background investigations for employment.

  • Computational Software Engineer, Pfizer (18 June 2022)

    The Computational Software Engineer (CSE) is a member of the Computational Platforms (CP) group in the WRD Solutions organization.   In CP our mission is to create technology solutions that enable scientists to bring medicines to patients. These solutions accomplish this by streamlining scientific workflows, creating powerful computational analysis tools, and by integrating important commercial solutions into Pfizer.

    The CSE plays a key role in meeting our mission by carrying out all aspects of solutions delivery from conversations with the scientists to understand the need, to developing the solution, to deploying and supporting the solution. To accomplish this the CSE must have a broad array of technical and scientific expertise, excellent communication skills, and a solid commitment to engineering best practices.

    With some oversight this role:

    • Works individually or with project teams as an individual contributor to design, prototype, implement and unit test software solutions in support of the Research & Development organization.
    • Helps to translate a perceived need into a conceptual solution.
    • Translates conceptual solutions into physical designs, considering the target environment, performance requirements and existing systems.
    • Helps produce detailed design specifications where applicable, and documents all work using required standards, methods, and tools, including prototyping tools, where appropriate.
    • Conducts reviews of supplied specifications as appropriate.
    • Defines the integration build and produces a build definition for generation of the software. Also deploys and supports the software in some cases.
    • Work in a matrix, team environment with Pfizer colleagues as well as vendor partners.
    • Contributes to the group’s evolving best practices.
    • Stays on top of important new technologies since our technology landscape is always shifting.
    • Dedicated to meeting the expectations and requirements of internal and external customers.

    Education:

    • Bachelor’s degree required, major in a technical field such as Information Technology or Life Sciences, Software Engineering, Information Management, Computer Science, Mathematics, or other engineering discipline. Master’s degree preferred.

    Prior Experience:

    • Minimum of 5 years of experience as a software developer/engineer

    Capabilities and Experience:

    • Demonstrated technical leadership (lead developer, tech lead, architect, etc)
    • A combination of technical and scientific education/experience is preferred.
    • Demonstrated ability to develop multi-tiered solutions, including client, server, and user interface components, in an OOP programming language including Java, .Net, C#, Python, etc; C++ experience is preferred.
    • Experience with a cheminformatics toolkit, e.g. RDKit, OEChem, is preferred.
    • Demonstrated ability to understand data and integration architectures to manage, transform, and exploit data across the enterprise
    • Demonstrated experience and skills in analysis and problem solving
    • Facilitation, negotiating, and presentation skills
    • Experience working in ambiguous situations
    • Demonstrated experience using standard requirements business analysis techniques, including brainstorming, interviewing, requirements sessions, activity diagrams and use cases desired
    • Demonstrated experience and/or demonstrated competencies either informally or formally contributing on various-size teams of technologists, IT professionals or project managers using Agile, DevOps, and other approaches for iterative development
    • Demonstrated ability to collaborate and work effectively in team settings, frequently in virtual teams with client partner and customer engagement responsibilities
    • Demonstrated capability to understand security requirements, and using the frameworks and tools the organization has put in place to meet those requirements
    • Excellent oral and written communication skills

    Required Aptitude:

    • Quick to establish trust and respect
    • Action oriented and energetic
    • Resourceful and creative
    • Persistent and determined
    • Mature and cool under pressure
    • Easily makes connections
    • Reads situations quickly
    • Commitment and follow through

    Use THIS LINK to apply.

  • PhD Student, Dept. of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Germany (20 June 2022)

    The Max Planck Institute for Multidisciplinary Sciences is a leading international research institute of exceptional scientific breadth. With more than 40 research groups and some 1,000 employees from over 50 nations, it is the largest institute of the Max Planck Society.

     The Department of Theoretical and Computational Biophysics is inviting applications for a 

    PhD Student (f/m/d) – Microtubule nanomechanics and turnover under cell-like physical constraints – 

    supervised by Dr. Maxim Igaev. The three-year PhD project involves massively parallel, atomistic and coarse-grained modeling to study the dynamic and mechanic properties of microtubule filaments subject to external forces by space constraints or other cellular factors.  

    Your Profile: Eligible candidates have strong basic skills in either or all of the following disciplines: computational (bio)physics, structural biology, statistical mechanics, and scientific computing. They hold (or expect to complete soon) a Master’s or equivalent degree in any of these or a related field. 

    What we offer:  

    •  A wide range of offers to help you balance work and family life: on-campus kindergarten places including vacation care, parent-child offices, etc.
    • Further training opportunities and free in-house language courses.
    • Spacious campus cafeteria with a wide range of meals (including vegan/vegetarian ones).
    • Health management: free fitness and yoga rooms, sports groups, “active break” courses;
    • Initiatives for sustainability and a green environment with a new biotope. 

    The group language is English, so no German language skills are required – but it is great opportunity for you to learn German! 

    Position Details;  The position is limited to two years with a possibility of extension. Payment and benefits are based on the German Public Service Payscale (TVöD Bund) guidelines. The starting date is flexible.

    The Max Planck Society is committed to increasing the number of individuals with disabilities in its workforce and therefore encourages applications from such qualified individuals. The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.

    Application

    Applications will be reviewed on a rolling basis until the position is filled. Please submit your application including cover letter (explaining background and motivation), CV (with a publications list, if applicable), transcripts (translate in English or German), preferably via E-mail as a single PDF file to ausschreibung31-22@mpinat.mpg.de

    Max Planck Institute for Multidisciplinary Sciences
    Department of Theoretical and Computational Biophysics
    Dr. Maxim Igaev
    Am Faßberg 11
    37077 Göttingen, Germany

     Web: https://www.mpinat.mpg.de/grubmueller/microtubules 

  • Postdoctoral Position in Molecular Solvation Theory, California State University, Northridge, CA (17 June 2022)

    A postdoctoral position is available in the Department of Physics and Astronomy at the California State University, Northridge (CSUN) with Dr. Tyler Luchko on an NSF project jointly funded with Dr. David A. Case at Rutgers University. The position is in the field of computational chemistry and biophysics. The work will primarily involve porting the 3D reference interaction theory (3D-RISM) of molecular solvation implemented in AmberTools to run on NVIDIA GPUs, along with applications to biomolecular systems and free energy calculations.

    Major Duties

    The work will primarily involve implementing existing implicit molecular solvent models on general-purpose graphic processing units. In addition, the employee will also apply molecular modeling methods to perform free energy, pKa, and enhanced sampling calculations related to molecular recognition.

     Qualifications

    The successful candidate will have a Ph.D. in physics, chemistry, biophysics, theoretical or computational chemistry, or related fields. Candidates should also have

    • exceptional computational skills, including parallel programming (MPI, CUDA, C/C++ and Fortran); and
    • a strong background in statistical physics, computational science, and molecular modeling; and
    • good spoken and written communication skills.

    An ideal candidate will also have

    • a general understanding of biophysics; and
    • experience with implicit solvent models, free energy calculations, constant pH calculations, and the AmberTools molecular modeling suite.

     

    Knowledge, Skills, & Abilities

    Candidates should have a strong background in statistical physics, computational science, and molecular modeling; exceptional computational skills, including parallel programming (MPI and Fortran); must possess good spoken and written communication skills; a general understanding of biophysics; experience with implicit solvent models, free energy calculations, constant pH calculations, and the AmberTools molecular modeling suite; familiarity with C and C++.

     How to Apply

    Please see the full advertisement and complete the online application/resume upload submission HERE:

    Application Screening begins June 21, 2022 and will continue until the position is filled. Please direct questions to tluchko@csun.edu.

     

  • Postdoctoral Fellow with the DeYonker Group, University of Memphis (14 June 2022)

    THE UNIVERSITY OF MEMPHIS Department of Chemistry invites applications for a postdoctoral fellow position under the direction of Prof. Nathan DeYonker with a proposed start date of August or September 1st, 2022. Applicants must have a Ph.D. in Chemistry or related fields. The position requires experience with electronic structure theory or enzyme modeling. Candidates with QM-cluster or QM/MM biomodelling experience, proficiency with Python, and/or machine learning will be preferred. Funding is available for two years of support given adequate research achievements. The successful candidate will be expected to supervise undergraduate and graduate research students. Current updates on the DeYonker group can be found at HERE.  

    Applicants should submit a cover letter, curriculum vita, unofficial transcripts, and a list of three references submitted on-line via this link.  

    Screening of applications will begin June 30th, 2022 and may continue until the position is filled.

    The University of Memphis is an Equal Opportunity/Affirmative Action employer.

  • Postdoctoral Positions, Max Planck Institute for Multidisciplinary Sciences, Germany (13 June 2022)

    The Max Planck Institute for Multidisciplinary Sciences is a leading international research institute of exceptional scientific breadth. With more than 40 research groups and some 1,000 employees from over 50 nations, it is the largest institute of the Max Planck Society.

    The research group for Computational Biomolecular Dynamics (Prof. Dr. Bert de Groot) is inviting applications for a Postdoc Position (f/m/d) focusing on the Development and application of alchemical free energy calculation methods for protein design, resistance prediction and ligand-protein binding free energies.

    Your Profile:  The successful candidate has a keen interest and strong skills in computational molecular physics, structural biology, statistical mechanics, and scientific computing, a strong interest in interdisciplinary research and collaboration with experimental groups. You hold a PhD or equivalent degree in any of these or a related field.

    What we offer:  

    • State of the art on site compute facilities
    • A team of 30+ expert colleagues
    • A family-friendly, green campus with on-site kindergarten
    • Ample training opportunities

    Position Details;  The position is limited to two years with a possibility of extension. Payment and benefits are based on the German Public Service Payscale (TVöD Bund) guidelines. The starting date is flexible.

    The Max Planck Society is committed to increasing the number of individuals with disabilities in its workforce and therefore encourages applications from such qualified individuals. The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.

    Application

    Applications will be reviewed on a rolling basis until the position is filled. Please submit your application including cover letter (explaining background and motivation), CV, transcripts, and publication record, preferably via E-Mail as a single PDF file to ausschreibung31-22@mpinat.mpg.de

    Max Planck Institute for Multidisciplinary Sciences
    Research Group “Computational Biomolecular Dynamics”
    Prof. Dr. Bert de Groot
    Am Faßberg 11
    37077 Göttingen, Germany

  • Scientific Software Developer – CryoEM, OpenEye Scientific, Santa Fe, NM (19 May 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    Over the last eight years, OpenEye Scientific has developed the field’s most advanced large-scale compute platform, Orion, built on Amazon Web Services. In this position, you will be working at the cutting edge of cloud computing, Python development and advanced MD simulation techniques, for the purpose of CryoEM 3D density map reconstruction and refinement. Your work will have the potential to make a major impact in both drug discovery and structural biology.

    You will join a group of mostly PhD-level scientists and developers who are driven to build the next generation of biomolecular simulation and 3D structure refinement software, a group that excels in code optimization, molecular theory and the scientific process. We are also professional developers who enjoy discussing our science and the state and direction of the field.

    OpenEye Scientific has been a leader in the computational chemistry industry for over twenty years and provides a wide range of products for designing new and better medicines. We are widely recognized for the care we take with our science, our software and the people who work for us.

    What you should have:
    • Master’s or PhD in Physics, Chemistry, Computational Biology or related field
    • 3 or more years experience using Python programming
    • Strong background in CryoEM 3D map reconstruction or protein structure refinement
    • Good people/communication skills and ability to work as a part of a team
    • Desire to continually learn best practices in scientific development

    The following are a PLUS, but not required:
    • Contributor to major scientific code base related to MD simulation, CryoEM 3D density map reconstruction and refinement, image process, or ab initio all-atom model building
    • 1 or more years experience with enhanced sampling MD simulations
    • Ability to work under a development schedule, balancing features with delivery

    Benefits:
    OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.
    Please submit your cover letter and resume as one document.

    Use THIS LINK for more information and to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Scientific Software Developer – Validation Specialist, OpenEye Scientific, Santa Fe, NM (19 May 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.
    We are currently seeking a Scientific Software Validation Specialist to join our team delivering scientific software solutions to drug discovery problems.

    What you’ll do:

    • Design and develop strategy for validation of our science and software, and be an integral part of improving methods that help design and discover novel pharmaceuticals compounds for human health
    • Design and implement software for performing scientific validation studies, suitable for automation of testing of large, multi-platform, suite of scientific software.
    • Leverage AWS resources via our cloud platform Orion.
    • Interact and consult with scientists and developers.
    • Help customers solve their drug discovery problems.

    What you should have:

    • Master degree or PhD in Computational Sciences, Computer Science, Physics, Chemistry, Engineering, or related field
    • 3-5+ years of experience related to computational drug discovery methods
    • 3-5+ years of experience using python and/or C++ for scientific development
    • Experience with data analysis using Python or similar programming tools
    • Thorough understanding of professional software development practices & tools
    • Some knowledge of statistics and enjoyment of working with diverse teams is anticipated
    • Great team player and able to work efficiently with minimal supervision

    The following are a PLUS, but not required:

    • Excellent analytical, technical, and problem-solving skills
    • Exceptional attention to detail
    • Good oral and written communication skills
    • Experience working on large scale software projects
    • Experience with Orion, Python, C++, cmake, swig, git, Jupyter, conda, pip, Atlassian tools: JIRA, bitbucket and Fisheye in a multi-platform development environment.

    Benefits:
    OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Please submit your cover letter and resume as one document.
    Use THIS LINK for more information and to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Senior Machine Learning Specialist, Molecular Prediction and Optimization, Atomwise, San Francisco (8 March 2022)

    Atomwise is a leading artificial intelligence (AI) drug discovery company, based in San Francisco, CA. We discover and develop small molecules that will improve human health and agricultural productivity.

    Our team has over 50 Ph.D. scientists who contribute to a collaborative academic-like culture that fosters robust scientific and technical discussion. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision-making. Our team members have expertise in a wide range of disciplines–from computational chemistry and structural biology to cloud-native best practices–and we regularly have internal seminars open to anyone interested in learning about these topics.

    Our ml.research team is responsible for developing new tools and techniques to be used by our applied scientists. We are looking for a Senior Machine Learning Scientist to improve our abilities in molecular property prediction and optimization for lead optimization. As a member of our team, you will:

    • Design, implement, and evaluate state-of-the-art algorithms in molecular optimization and design in a potency and ADMET prediction setting.
    • Improve our ligand-based modeling techniques with the goal of improving out-of-distribution performance when limited training data is available.
    • Develop generative models for molecular optimization.
    • Improve the interpretability of our models, and the confidence bounds on their predictions.
    • Engage actively in team collaborations, clearly and efficiently report and present research findings and developments, write academic papers on novel developments.

    Our ml.research team is small and growing quickly. As a result, there are plenty of opportunities to have a big impact on our success.

    Required Qualifications

    • PhD. or M.Sc. in Machine Learning, Computer Science, Computational Chemistry, Statistics, or related fields.
    • 5+ years of relevant work experience in machine learning guided molecular optimization.
    • Hands-on experience with model design/development, training, validation, and deployment.
    • Advanced knowledge with Python-based scientific computing and data analysis: NumPy, scikit-learn, SciPy, Pandas, PyTorch (or TensorFlow), and Matplotlib.
    • Strong analytical and statistical skills.
    • Scientific rigor, healthy skepticism, and detail-orientation in training and analyzing machine learning models.

    Preferred Qualifications

    • Familiarity with modern research techniques in molecular optimization and/or molecular property prediction on ADMET modeling, protein-ligand interactions, or related problems, such as:
      • Self-supervised learning and representation learning,
      • Few-shot and one-shot learning,
      • Active learning,
      • Generative models (GANs, VAEs, normalizing flows) or Reinforcement Learning,
      • Meta-learning,
      • Out-of-distribution generalization of predictive models in constrained data settings,
      • Experience designing and building modern neural networks for learning on molecules (Graph Neural Networks, Recurrent Neural Networks, Transformers).
    • Experience with best software development practices in an agile and collaborative environment.
    • Excellent problem-framing, problem-solving and project management skills
    • Ability to work independently.
    • A real passion for Machine Learning!

    Compensation & Benefits

    • Great, world-class team of colleagues – scientists from a variety of backgrounds (chemistry, medicine, biology, physics, CS/ML)
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Flexible work schedule
    • Generous parental leave

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Senior Machine Learning Specialist, Research, Atomwise, San Francisco (8 March 2022)

    Atomwise is a leading artificial intelligence (AI) drug discovery company, based in San Francisco, CA. We discover and develop small molecules that will improve human health and agricultural productivity.

    Our team has over 35 Ph.D. scientists who contribute to a collaborative academic-like culture that fosters robust scientific and technical discussion. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision-making. Our team members have expertise in a wide range of disciplines–from computational chemistry and structural biology to cloud-native best practices–and we regularly have internal seminars open to anyone interested in learning about these topics.

    Our ml.research team is responsible for developing new tools and techniques to be used by our applied scientists. We are looking for a senior machine learning scientist with significant research experience to join our team. As a member of our team, you will:

    • Perform cutting-edge research on topics including generative models, self-supervised learning, out-of-distribution generalization, and structure-based graph neural networks.
    • Interact with our academic partners to develop and implement new ideas related to structure-based drug discovery.
    • Write and publish papers resulting from academic collaborations or internal research.
    • Translate research ideas to our internal framework, and evaluate with a skeptical eye, and deliver new tools to our applied machine learning group.

    Our Machine Learning team is small and growing quickly. As a result, there are plenty of opportunities to have a big impact on our success.

    Required Qualifications

    • PhD. or M.Sc. in computer science, statistics, data science, or related field.
    • 5+ years of extensive practical experience and proven track record of developing, implementing, debugging, and extending machine learning algorithm.
    • Knowledge of modern neural network frameworks such as PyTorch, TensorFlow, or JAX.
    • Strong analytical and statistical skills.
    • Scientific rigor, healthy skepticism, and detail-orientation in training and analyzing machine learning models.
    • A strong publication record at the intersection of machine learning and biology, chemistry, or physics.

    Preferred Qualifications

    • Experience with graph neural network frameworks such as PyTorch Geometric or Deep Graph Library.
    • Familiarity with generative models or self-supervised learning.
    • Understanding of equivariant or other physics-inspired neural networks.
    • Experience with cloud computing environments (AWS/Azure/GCE).

    PLEASE APPLY WITH A RESUME AND COVER LETTER.

    Compensation & Benefits

    • Great, world-class team of colleagues – scientists from a variety of backgrounds (chemistry, medicine, biology, physics, CS/ML)
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Flexible work schedule
    • Generous parental leave

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Cheminformatics Scientist, Structural Biology and Bioinformatics, Atomwise, San Francisco (8 March 2022)

    Atomwise is a leading artificial intelligence AI-centered pharmaceutical company, based in San Francisco, CA. We discover and develop small molecules to improve human health and agricultural  productivity. Along the way, we are solving some of the most difficult problems at the intersection of chemical/biological sciences, data science, machine learning, and software development.

    Enjoy interdisciplinary challenges? Then join us!

    We value a collaborative and transparent culture that fosters scientific and technical discussion. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision making. Our team members have expertise in a wide range of disciplines–from computational chemistry and structural biology to cloud-native best practices–and we regularly have internal seminars open to anyone interested in learning about these topics.

    We are looking for a Cheminformatics or Bioinformatics scientist with a strong background in protein structure, structural biology, bioinformatics, or related areas to join our ml.cheminfo team. Cheminformatics at Atomwise is a broad tent and encompasses a diverse range of computational biology and chemistry research areas to further our drug discovery goals. This role is focused on applying machine learning methods to structural biology data at large scale to fulfill our goal of drugging challenging targets – allosteric sites, protein-protein interaction surfaces, protein complexes, and more. You will be developing models applicable to these problems, designing benchmarks to measure and track model performance, and conducting innovative drug discovery research.

    As part of the R&D team, you’ll interact daily with computational chemists, software engineers, machine learning scientists, and fellow cheminformaticians, and you’ll help us maintain Atomwise’s scientific presence with conference presentations and publications based on your work.

    Required Qualifications

    • Ph.D. in Structural Biology, Bioinformatics, Computational Biology, Biochemistry, or related areas
    • Biomolecular modeling experience in one or more of the following: docking, structure-based virtual screening, molecular dynamics simulations, homology modeling, protein-protein interaction prediction
    • Hands-on experience working with protein structure data and common software in molecular modeling (e.g. RDKit, Biopython, Rosetta, molecular simulation packages, or similar)
    • Hands-on experience with common data science software stacks (e.g., Python, Jupyter notebooks, git, etc) and with using software development best practices
    • Strong coding skills in at least one high-level programming language (Python, R, Java, C++, etc.)
    • Sound knowledge of chemistry, statistics, data analytics, and data visualization
    • Familiarity with Linux command-line environment

    Preferred Qualifications

    • Experience in implementing and applying machine learning algorithms
    • Experience working with scalable algorithms utilizing vast amounts of data
    • Experience developing software and tools used by other scientists
    • Experience with cloud computing environments (AWS/Azure/GCE)

    Compensation & Benefits

    • Competitive salary, commensurate with experience
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Generous parental leave
    • Flexible work schedule
    • Great colleagues

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Cheminformatics Scientist, ADME, Atomwise, San Francisco (8 March 2022)

    Atomwise is the leading artificial intelligence (AI) drug discovery company, based in San Francisco, CA. We created our computation-first drug discovery platform to efficiently and repeatedly engineer small molecules to improve human health and agricultural productivity. Along the way, we are solving some of the most difficult problems at the intersection of chemical/biological sciences, data science, machine learning, and software development.

    Enjoy interdisciplinary challenges? Then join us!

    We value a collaborative and transparent culture that fosters scientific and technical discussion. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision making. Our team members have expertise in a wide range of disciplines–from computational chemistry and structural biology to cloud-native best practices–and we regularly have internal seminars open to anyone interested in learning about these topics.

    About the Role

    We are looking for a cheminformatics scientist with strong experience in QSAR modeling, data curation, and data analyses for ADMET and potency predictions to join our ml.cheminformatics team. The team is relatively small, so there are lots of opportunities for both career growth and substantial contribution towards our success.

    You Will:

    • Build high-quality QSAR and QSPR models to support internal drug discovery efforts.
    • Be a key contributor to our machine learning algorithms for late-stage compound optimization.
    • Identify data sources for ADMET data and write code to ingest these data sources with a focus on data correctness and scalability.
    • Develop custom scientific tools for discovery teams.
    • Automate data science processes and data analyses.
    • Use your drug discovery background and insights to collaborate across the R+D organization on a diverse range of projects.
    • Communicate well and work with other scientists and software engineers to build our late-stage optimization program.
    • Help maintain Atomwise’s scientific presence with conference presentations and publications.

    Required Qualifications

    • Ph.D. in Chemistry, Computational Chemistry, Physics, or life sciences, with 3+ years of industry and/or post-doctoral experience.
    • Strong understanding of the field of Cheminformatics both scientifically and its applications in drug discovery.
    • Hands-on experience with common data science software stacks (e.g., Python, Jupyter notebooks, scikit-learn, RDKit, git, AWS, etc.) and using best practices.
    • Familiarity with machine learning/deep learning models.
    • Strong experience in navigating the interplay between data quality, quantity, diversity, statistics and machine learning model development.
    • Strong coding skills in at least one high-level programming language (Python, R, Java, C++, etc.).
    • Experience in tool and algorithm development for drug discovery teams.
    • Ability to work with people from diverse disciplines within cross-functional teams.
    • Excellent communicator.
    • Detail-oriented with a relentless focus on quality

    Preferred Qualifications

    • Good understanding of the principles of ADME/Tox in drug discovery and development.
    • Good understanding of ADME/Tox-related experimental assays and their interpretation.
    • Experience supporting drug discovery scientists.
    • Examples of scientific tool development.
    • Experience using databases.
    • Out-of-the-box thinker and innovative problem solver

    Compensation & benefits

    • Competitive salary, commensurate with experience
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Generous parental leave
    • Flexible work schedule
    • Great colleagues

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Senior Cheminformatics Scientist, Atomwise, San Francisco (8 March 2022)

    Atomwise is a leading artificial intelligence (AI)-centered pharmaceutical company, based in San Francisco, CA. We discover and develop small molecules to improve human health and agricultural productivity.

    At Atomwise, every day we’re breaking new ground in developing and applying leading-edge machine learning (ML) methods to pre-clinical drug development. How do you identify the most potent hits in virtual chemical libraries exceeding 1012 (Yes, trillions!) compounds? What about analogs? Do you feel challenged by these problems? Then this is an opportunity to apply your skills (and learn new ones!) at the intersection of chemical/biological sciences, data science, machine learning, and software development.

    We are looking for two senior cheminformatics scientists with strong algorithm development skills to join our ml.cheminfo team. The roles are focused on developing algorithms and tools to support the hit discovery and hit-to-lead stages of our pipeline. You will be designing and developing cheminformatics and ML algorithms, analyzing massive small molecule datasets, and conducting innovative drug discovery research. One of the roles will focus on algorithm development, while the other will focus on data analysis. As part of the R&D team, you’ll interact daily with computational chemists, software engineers, machine learning scientists, and fellow cheminformaticians.

    Required Qualifications

    • Ph.D in Computer Science, Statistics, Cheminformatics, Bioinformatics, Computational Biology, or a related discipline
    • Strong coding skills in at least one high-level programming language (Python, R, Java, C++, etc)
    • 5+ years experience in complex algorithm development
    • Sound knowledge of chemistry, statistics, data analytics, and data visualization
    • Molecular modeling experience in one or more of the following: docking, virtual screening, pharmacophore modeling, QSAR, structure or ligand-based modeling.
    • Experience with cheminformatics toolkits (for example, RDKit)
    • Strong familiarity with Linux command-line environment

    Preferred Qualifications

    • Experience in implementing and applying machine learning algorithms
    • Experience working with scalable algorithms utilizing vast amounts of data
    • Understanding the fundamentals of biomolecular interactions
    • Experience with cloud computing environments (AWS/Azure/GCE)
    • Experience with relational databases and/or NoSQL databases

    Compensation & benefits

    • Great colleagues
    • Competitive salary, commensurate with experience
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Generous parental leave
    • Flexible work schedule

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Associate Principal/Principal Computational Chemist, Atomwise, San Francisco (8 March 2022)

    Atomwise is a leading artificial intelligence (AI) drug discovery company in San Francisco, CA. We develop and use patented AI technology to help companies and universities discover and develop small molecules that will improve human health and agricultural productivity. We are looking for a senior computational chemist (CADD) to join our production team. The production team is in charge of identifying customer needs, implementing the most suitable solution, executing projects using Atomwise technologies, and communicating results.

    Our customers are scientists; you should be, too. Results should be considered guilty until proven innocent: sanity checking, skepticism, problem-solving, analysis, and investigation are our constant companions. You should be comfortable discussing and reasoning about projects with the precision necessary to deliver what the customer needs, and possess enough clear articulable pragmatism to get things done even in the face of inevitable and unavoidable ambiguity..

    You Will:

    • Interact with external customers to understand their project requirements.
    • Generate and analyze predictive results, and deliver these to our external clients.
    • Provide molecular modeling support to our internal Medicinal Chemistry teams.
    • Communicate our results and capabilities through scientific publications.
    • Analyze, curate, and automate the processing of our biochemical databases.
    • Help to develop our modeling software.

    Required Qualifications

    • Ph.D. in chemistry, biology or a related field.
    • Extensive knowledge of medicinal chemistry.
    • Minimum 5 years of experience in lead optimization at a pharmaceutical company.
    • Experience in Computer-Aided Drug Design: structure/ligand-based drug design, molecular docking, virtual screening, QSAR, pharmacophore modeling, PK/PD data analysis and modeling.
    • Comfortable on the Linux command-line.
    • Good knowledge of statistics.
    • The right person for this role has a can-do attitude. No task is too small.

    Preferred Qualifications

    • Good knowledge of Python, Perl, Bash, or related scripting languages.
    • Statistical modeling.
    • Experience with cloud computing environments (AWS/Azure/GCE).

    Compensation & Benefits

    • Competitive salary, commensurate with experience
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance
    • Generous parental leave
    • Flexible work schedule
    • Great colleagues

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Software Engineer, Computational Chemistry, Atomwise, San Francisco (8 March 2022)

    At Atomwise, we invented the first deep learning neural networks for structure-based small molecule drug discovery, and we’re currently deploying it in one of the largest applications of machine learning for life sciences. We work on Alzheimer’s, cancer, diabetes, drug-resistant antibiotics, and other diseases. We’ve partnered with 4 of the top-10 US pharma companies, raised over $100M from top VCs, and have 100+ diverse projects currently running.

    To date, Atomwise has raised over $174 million from leading venture capital firms to advance its mission to make better medicines, faster.

    Our team has over 50 Ph.D. scientists who contribute to a collaborative academic-like culture that fosters robust scientific and technical discussion. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision-making. Our team members have expertise in a wide range of disciplines–from computational chemistry and structural biology to cloud-native best practices–and we regularly have internal seminars open to anyone interested in learning about these topics.

    Role Summary

    Atomwise uses AI to develop hard-to-target drugs. We are developing novel methods and algorithms for drug discovery that involves building large-scale, distributed, and computationally intensive workloads. This role will tackle the following classes of problems 1) Data has grown exponentially, how do we improve the algorithms, data structures, and databases to handle the increased volume and varying use cases 2) How do we proveably maintain diversity in compounds that are being predicted 3) How can we reduce the cycle time of H2L and LO processes 4) How do we improve active learning infrastructure at Atomwise 5) How to improve our computation infrastructure to handle all the above.

    We are leaders in AI-based drug discovery and are at the forefront of such challenges.

    Required Qualifications

    • Expert level software engineering skills with Python.
    • Working knowledge of Docker and Kubernetes.
    • Experience developing distributed algorithms and applications on modern cloud platforms.
    • Background requirements:
      • Masters or PhD in computational science (computational chemistry, physics, cheminformatics) + 3-5 years software engineering industry experience OR
      • Bachelors in computer science with 5-7 years of software development experience with a significant amount in biotech software engineering
    • Good communication skills; the ability to work with colleagues of various backgrounds and domain expertise is required.
    • Being able to work with scientists with expertise in medicinal chemistry, cheminformatics and ML is required

    Preferred Qualifications

    • Experience developing drug discovery algorithms is highly desired.  For example: vHTS, lead optimization, FEP, ADMET, ultra-large molecular libraries.
    • Knowledge of tools and techniques employed for AI especially in deep learning is highly desired. Experience deploying ML applications and models
    • An advanced degree in chemistry, biochemistry, or similar is highly desired.
    • Experience developing with or contributing to cheminformatics or computational chemistry toolkit or package is highly desired

    Compensation & benefits

    • Competitive salary, commensurate with experience
    • Stock compensation plan – you’ll be an Atomwise co-owner
    • Platinum health, dental, and vision benefits
    • 401k with 4% match
    • Funding for professional development and conference attendance.
    • Flexible work schedule
    • Generous parental leave
    • Strong emphasis on collaborative learning and career development

    Atomwise is an equal opportunity employer and strives to foster an inclusive workplace. Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations. Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

    We strongly encourage people of diverse backgrounds and perspectives to apply. Authorization to work in the U.S is required. Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

    Application instructions can be found at this LINK.

  • Postdoctoral Scholar, AI & Science Research Initiative - Data Science Institute, U/Chicago (3 March 2022)

    The University of Chicago is seeking a Postdoctoral Scholar focused on jointly advancing scientific discovery and AI. AI & Science is a major interdisciplinary research initiative at the Data Science Institute (DSI) focused on developing a new paradigm of AI-enabled scientific discovery in which AI is an integral component of the scientific method, guiding the construction of hypotheses, designing sequences of experiments, and analyzing data to develop new hypotheses, while advancing core AI principles. Scientific domains of interest include, but are not limited to, physics, astronomy, chemistry, biology, materials science, and environmental science; postdocs will explore AI, machine learning, and signal processing that leverages both training data and physical models.

    The DSI is part of a vibrant and growing data science community which includes departments across campus as well as the Polsky Center for Entrepreneurship and Innovation, Argonne National Laboratory, Fermi National Accelerator Laboratory, and Toyota Technological Institute at Chicago (TTIC).

    Drawing on the University of Chicago’s top-ranked programs, world-renowned faculty, as well as a vibrant and quickly expanding data science ecosystem, this is an opportunity to engage in field-defining data science and artificial intelligence research. Our positions carry a competitive salary, generous research funding stipends, and benefits.

    What you’ll do:

    • Interdisciplinary Research & Collaboration (90%): To extend and deepen scientific, technical, and communication skills, scholars will gain broad exposure to AI and Science research topics with collaborative work on cutting-edge research projects and no teaching responsibilities.
    • Professional Development (10%): Scholars will gain training and experience with: mentoring and outreach through our summer lab and clinic programs; communicating your research to a broad audience; engaging with the media and external stakeholders; and applying for and securing funding.

    What you should have:

    • PhD in relevant field by start of postdoc appointment.
    • Expertise in machine learning, signal processing, statistics, artificial intelligence or related field;
    • Strong programming skills;
    • Experience working on interdisciplinary teams;
    • Excellent written communication skills demonstrated by prior publications; and
    • Interest in working with interdisciplinary research teams.

    Application review has been extended to March 4, 2022. However, the application will remain open until filled.

    A full list of BENEFITS and application instructions can be found at their LINK.

  • Machine Learning Engineers, D.E. Shaw Research, New York City (3 March 2022)

    Machine learning engineers with impressive records of academic and professional achievements sought to join our interdisciplinary team in New York City.

    This is a unique opportunity to collaborate with our chemists, biologists, and computer scientists to expand the group’s efforts applying machine learning to drug discovery, biomolecular simulation, and biophysics. Ideal candidates will have demonstrated expertise in developing deep learning techniques, as well as strong Python programming skills. Relevant areas of experience might include molecular dynamics, structural biology, medicinal chemistry, cheminformatics, and/or quantum chemistry, but specific knowledge of any of these areas is less critical than intellectual curiosity, versatility, and a track record of achievement and innovation in the field of machine learning.

    D. E. Shaw Research is an independent research group focusing primarily on molecular simulations of proteins and other biological macromolecules with the long-term goal of transforming the process of drug discovery. We have developed multiple generations of a special-purpose supercomputer, ANTON®, capable of executing molecular dynamics simulations orders of magnitude faster than was previously possible, as well as software tools aimed at achieving major scientific advances in the fields of biochemistry and molecular biology. Machine learning techniques are a rapidly-growing aspect of our research efforts. For example, we have developed and published neural networks that improve the accuracy of quantum chemistry models, and have trained deep learning models to generate optimized molecules for drug discovery.

    We take great pride in the caliber of our team, and we offer above-market compensation. We also provide generous relocation and immigration assistance to new hires. In addition, we strive to support the personal and professional needs of our team members by offering generous benefits, opportunities for community engagement, and a variety of learning and development programs.

    Use their LINK to submit an application.

  • Scientific Software Developer -- Affinity Group, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    The Affinity Group at OpenEye seeks to hire a scientific software developer to join a growing team delivering Molecular Dynamics (MD) based solutions for predicting protein-ligand binding affinities. Within OpenEye’s Cloud-based platform Orion, our team has already delivered to our clients massively parallel Relative Binding Free Energy (RBFE) tools capable of calculating affinities on dozens of ligands in only hours, using hundreds of GPUs. We are also developing faster, higher throughput MD-based prescreening approaches to use upstream of the heavier free energy methods. With your experience in MD and programming, you will help us to extend our capabilities in this area, making both our science and our tools better: more robust, more accurate, and more efficient. The work you do will have a high impact, contributing to the science of many organizations, both industry-based and academic. In this you will be collaborating with experienced scientific developers with expertise in small molecule drug discovery and long track records of delivering useful solutions and liaising with academic collaborators in the simulations community.

    What you should have:

    • PhD. with PostDoc in an area related to structure-based ligand design methods.
    • 3 or more years of experience in scientific programming with Python.
    • 3 or more years of experience with Molecular Dynamics including Free Energy Calculations.
    • Experience in computational chemistry methods development, implementation, and validation
    • Team-oriented with good communication skills and professional scientific presentation skills.
    • Ability and desire to learn new ideas and adapt to new development practices

    The following are a PLUS, but not required:

    • Knowledge & skill in programming and professional software development practices & tools
    • Experience with a multi platform and/or distributed computing environment including cloud computing.
    • Knowledge of chemistry and/or drug discovery & development

    This position is at OpenEye headquarters in historic Santa Fe, NM.  Relocation fees will be covered.

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Orion Technical Product Manager, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    We are seeking an outstanding Technical Product Manager to drive the software delivery lifecycle for Orion, from understanding user needs and features to shipping value. This person will have a significant role in defining the long-term vision and roadmap, as well as driving the day-to-day development of the platform. They will collaborate closely with both external and internal users to understand product requirements based on analytics, interviews, and research.

    The Technical Product Manager will work with our internal team of software and cloud engineers, scientists and designers to design and develop features and products which meet these requirements, serving as the key link between our users and our engineering and science teams.

    This is an opportunity to be the technical product manager in a fast-paced and rapidly growing company focused on cutting-edge products directly impacting the discovery of new therapeutics and materials. A challenging environment that will push you to grow and improve professionally, every day. A diverse professional environment made up of scientists, engineers, marketing, sales, product managers and thought leaders in the area of molecular design, computational chemistry and drug discovery. A company with an eclectic, unique working philosophy focused on delivering value through a combination of scientific rigor and scalability.

    What you’ll do:

    • Define and maintain product area roadmap, contribute to long-term, high-level roadmap
    • Work closely with customers, particularly those working on integrations and making technical decisions, to understand their needs and pain points
    • Work closely with our internal team of customers including cloud and software engineers, scientists and designers to streamline the platform and deliver features closely aligned with user requirements.
    • Understand technical challenges in backend and infrastructure and work with the engineering team to make educated decisions on potential solutions
    • Advocate for the adoption of new features via data-driven proposals. Aggregate multiple user requests and suggestions into generalized needs to drive product development

    What you should have:

    • 3+ years experience in technical product management at an agile, SaaS or similar organization
    • Track record of owning and launching new products
    • A history of working with diverse stakeholders including engineers, designers, customers, marketing and sales and senior leadership as an audience. Ability to translate from technical to user-focused language is critical.
    • Strong prioritization and project management skills, including timely communication of timelines, status, and critical issues
    • Extensive experience working closely with an engineering team, ideally with some experience writing code and architecting solutions
    • Demonstrated ability to lead and motivate cross-functional and cross-departmental groups focused on a common goal
    • Experience with agile software development processes and best practices
    • Demonstrable analytical skills

    The following are a PLUS, but not required:

    • Experience implementing or expanding product-driven, agile methodologies at an engineering-focused organization
    • Worked on performing and synthesizing user experience research
    • A background in software engineering, scientific software, chemistry or design
    • Experience working on cloud-based services

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Cloud Operations Engineer, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    Join our growing Cloud Operations team responsible for deployment and management of our cloud-native SaaS platform for computer-aided drug design, Orion. Tasks include managing individual installations of Orion, assisting internal developers with AWS issues, handling service desk requests for Orion account administration, and participating in scheduled on-call rotations, including rotations outside of normal business hours.

    The largest molecular Docking calculations ever run:

    • 43B molecules (Enamine Real, Stereo Expanded)
    • 30,000 CPUs for about ~24 hours
    • 41TB result

    In addition to collaborating with our backend, infrastructure, frontend, and scientific support teams, you will interact with fortune 500 companies leveraging Orion for their scientific needs to create an outstanding support experience. See a snapshot of Orion’s infrastructure from our 2016 AWS re: Invent talk for a closer look at our platform. https://youtu.be/gjKNHK4jWMQ?t=303

    What you should have:

    • Advanced oral and written communication skills
    • B.S. in Computer Science or equivalent experience
    • 3+ years of experience in a engineering or developer role
    • Experience with Amazon Web Services (e.g. EC2, S3 and RDS)
    • Advanced ability with programming/scripting languages (e.g. Python, Bash, Ruby)

    The following are a PLUS, but not required:

    • AWS Certification(s)
    • Experience with container technologies (e.g. Docker, ECS)
    • Experience with Linux system administration
    • Experience with CI/CD systems (e.g. TeamCity, gitlab)

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Backend Developer, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    Orion is a container-based scientific workflow system written in Go and Python. While there are some interesting workflow and container orchestration systems out there, none deliver the flexibility in using legacy applications and toolkits, ease of use, scalability, and reliability that we are targeting. Our system is made up of Floe, a Python workflow framework, and a cloud-based workflow runtime and user interface leveraging many technologies, including Django, Docker, and AWS.

    More about Orion and the science being done on it can be found HERE.

    Below is a summary of a few of the scientific problems being solved with Orion:

    MOLECULAR DYNAMICS:

    • Developed with Industry & Academic s/w, collaboration (OpenMM, Open Force Field)
    • Uses a combination of CPUs, GPUs (several types)
    • Relies on Elastic parallelism

    CRYSTAL STRUCTURE PREDICTION:

    • Leverages open source quantum mechanical code: Psi4
    • Requires iterating on science & tech. problems
    • Each iteration requires 10,000-100,000 CPU hours
    • Multiple iterations per day

    THE LARGEST MOLECULAR Docking CALCULATIONS EVER RUN

    Large Scale Virtual Screening (FastROCS)

    What you should have:

    • B.S. in Computer Science or equivalent experience followed by
    • 3+ years of experience in a senior developer or architect role
    • Knowledge of algorithms used in Distributed Systems, and practical experience with them
    • Python
    • GoLang
    • PostgreSQL

    The following are a PLUS, but not required:

    • Amazon Web Services (AWS)
    • Containerization
    • Django
    • C++

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Software Developer -- Desktop GUI Applications, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    We have an opening for a highly motivated Software Developer interested in developing a solid user experience through well designed user-interfaces that empower researchers world-wide to make actionable decisions based on multiple levels of data. We are seeking a candidate with a desire to assist in simplifying complex data visualization of e.g. 3D protein structures and molecular simulation data, as well as predicted and measured properties of small molecule drug candidates. You will be an integral member of a fast moving team working to advance an integrated set of drug discovery and connecting the desktop to the amazing capabilities in cloud computing.

    We recommend adding a link to your GitHub account if available, or any other forms of relevant code snippets.

    What you’ll do:

    • Develop close interactions with scientific colleagues to assist them in visualizing and explaining the results of complex calculations
    • Help develop a user interface that integrates all of OpenEye’s existing product solutions with a cohesive user experience
    • Develop and support 3D visualization for the next generation of (bio)molecular modeling and simulation
    • Help customers solve problems
    • Be part of a diverse team of researchers whose contributions will have a significant impact on the entire pharmaceutical/therapeutics field

    What you should have:

    • A Bachelor’s degree in computer, physical or biological sciences
    • Experience developing in Python and ideally C++
    • Experience with either Qt, PySide, 3D Graphics, or event driven programming
    • Good people and communication skills
    • The ability to work as a part of a team
    • The ability to work under a development schedule, balancing features with delivery

    The following are a PLUS, but not required:

    • Experience with data visualization
    • Knowledge of chemistry and/or biology

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Senior IU Developer, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    As a senior frontend engineer working on our cloud-based platform for drug discovery, you will make a significant impact on both the product and culture. You’ll have the chance to work on a multitude of interesting challenges across scientific visualization, collaboration, data management, as well as new product & feature development.

    What you’ll do:

    • Collaborate with other engineers
    • Participate in code reviews
    • Improve existing features (built with AngularJS, Vue & other tools)
    • Improve our processes and best practices as a team
    • Maintain the product

    What you should have:

    • At least 3 years of experience in developing and maintaining a product as part of a team
    • A desire and willingness to learn
    • Experienced with JavaScript, HTML, CSS
    • Ability to work with existing codebase, understanding it and improving it
    • A team player with demonstrated ability to learn from and collaborate with people across the organization

    The following are a PLUS, but not required:

    • Angular JS and Vue

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Scientific Software Developer -- Protein Interaction Modeling and Simulation, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    We have an opening for a highly motivated Scientific Software Developer to conduct research and develop software aimed at developing drugs that modulate protein-protein interactions. We are seeking a candidate with experience in molecular modeling and simulation of macromolecular systems. You will be an integral member of a team working to advance an integrative simulation pipeline. You will have the joint responsibility for developing tools and protocols to predict and simulate protein-protein recognition sites by incorporating key pieces of experimental data from various experimental techniques.

    We recommend adding a link to your GitHub account if available, or any other forms of relevant code snippets.

    What you will do:

    • Join a group of mostly PhD-level scientists and developers who are driven to build the next generation of biomolecular modeling software
    • Develop scientific software, focused on predicting and modeling protein-protein complex interactions and ways to modulate complex formation
    • Help develop an integrative modeling platform that leverages both structure and genomics.
    • Perform cutting edge cloud computing in Orion at unprecedented scale
    • Write state-of-the-art scientific software tools for drug discovery, e.g. tools to processes vast quantities of experimental and simulation data
    • Help customers solve problems
    • Stay on top of scientific literature enabling you to be at the cutting edge of scientific and technological developments.
    • Be part of a diverse team of researchers whose contributions will have a significant impact on the entire pharmaceutical/therapeutics field

    What you should have:

    • A PhD in (Computational) Chemistry, Biochemistry, Biology or related field
    • Experience developing in modern scientific languages (Python/C++/etc.)
    • Good people/communication skills and enthusiasm for working as a part of a team
    • Ability to work under a development schedule, balancing features with delivery
    • Working knowledge of contemporary computational chemistry methods and techniques

    The following are a PLUS, but not required:

    • Have made contributions to a larger code base
    • Experience with protein structure and function
    • Experience with regular and/or enhanced molecular dynamics simulations
    • Experience with protein-protein docking
    • Experience with bioinformatics algorithms and next-generation sequencing data
    • Experience with Jupyter notebooks
    • Experience with commercial modelling software and workflow packages
    • Experience collaborating with experimental chemists and/or biologists.

    What we use:

    • Python, C++, Java, C#
    • cmake, swig, git, Jupyter, conda, pip, Atlassian tools: JIRA, bitbucket, Fisheye
    • Multi-platform development environment
    • Multiple MD engines and packages
    • Orion: A cloud-platform for high-performance scientific computing

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Scientific Software Developer -- Protein Interaction Modeling & Simulation, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific is seeking a highly motivated, well-qualified scientific software developer to help develop tools and workflows for protein informatics and modeling proteins. A particular focus will be on modeling protein assembly formation, for example, antibody-antigen complexes. The ability to write high quality scientific code is essential, and previous contribution to a code base is preferred.

    Over the last eight years, OpenEye Scientific has developed the field’s most advanced large-scale compute platform, Orion, built on Amazon Web Services. In this position, you will be working at the cutting edge of cloud computing, C++/Python development, and advanced protein modeling. Your work will have the potential to make a major impact in drug discovery and will be available to many pharmaceutical and biotech companies.

    You will join a group of mostly PhD-level scientists and developers who are driven to build the next generation of biomolecular modeling software. We are passionate about delivering novel and impactful solutions to our customers, who work at the cutting edge of drug discovery. We are skilled C++ and Python developers who enjoy discussing our science and the state and direction of the field.

    OpenEye Scientific has been a leader in the computational chemistry industry for over twenty years and provides a wide range of products for designing new and better medicines. We are widely recognized for the care we take with our science, our software, and our employees. This position is available at our headquarters in Santa Fe, NM. Relocation assistance will be provided.

    Requirements:

    • PhD in (Computational) Chemistry, Biochemistry, Biology or related field
    • Experience with protein structure and modeling
    • Experience developing in modern scientific languages (Python/C++/etc.)
    • Good people/communication skills and ability to work as a part of a team
    • Ability to work under a development schedule, balancing features with delivery

    Please be sure to highlight if you have:

    • Experience with protein structure and 3-dimensional data visualization
    • Experience with protein informatics
    • Experience with bioinformatics algorithms and next-generation sequencing data

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Scientific Software Developer -- MD Specialist, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    Over the last eight years, OpenEye Scientific has developed the field’s most advanced large-scale compute platform, Orion, built on Amazon Web Services. In this position, you will be working at the cutting edge of cloud computing, C++/Python development, and advanced MD simulation techniques. Your work will have the potential to make a major impact in drug discovery, and will be available to many pharmaceutical and biotech companies.

    You will join a group of mostly PhD-level scientists and developers who are driven to build the next generation of biomolecular simulation software, a group that excels in code optimization, molecular theory and the scientific process. We are also skilled C++ and Python developers who enjoy discussing our science and the state and direction of the field.

    OpenEye Scientific has been a leader in the computational chemistry industry for over twenty years, and provides a wide range of products for designing new and better medicines. We are widely recognized for the care we take with our science, our software and the people who work for us.

    What you should have:

    • Master’s or PhD in Physics, Chemistry, Computational Biology or related field
    • 3 or more years experience developing in modern scientific languages (Python/C++/etc.)
    • Strong background in the theory of molecular dynamics simulation
    • Good people/communication skills and ability to work as a part of a team
    • Ability to work under a development schedule, balancing features with delivery

    The following are a PLUS, but not required:

    • Contributor to major scientific code base related to MD simulations
    • 1 or more years experience with enhanced sampling MD simulations

    This position is available at our headquarters in Santa Fe, NM. Relocation assistance is provided.

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Scientific Software Developer, OpenEye Scientific, Santa Fe, NM (24 February 2022)

    OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

    Over the last eight years, OpenEye Scientific has developed the field’s most advanced large-scale compute platform, Orion, built on Amazon Web Services. Orion is enabling routine and efficient application of molecular modeling to predict crystal structures of drug molecules and accelerate drug development. Furthermore, Orion is enabling the application of modern quantum chemistry methods for drug design with a fast turnaround time. In this position, you will be working at the cutting edge of Cloud computing, C++/Python development, and advanced methods in quantum chemistry and statistical mechanics. Your work with have the potential to make a major impact in solid-form formulation and drug development and will be available to many pharmaceutical and biotech companies.

    You will join a group of mostly PhD-level scientists and developers who are driven to build the next generation software for application of modern quantum chemistry and molecular modeling techniques. We are also skilled C++ and Python developers who enjoy building robust software grounded in good software engineering practices.

    OpenEye Scientific has been a leader in the computational chemistry industry for over twenty years, and provides a wide range of products for designing new and better medicines. We are widely recognized for the care we take with our science, our software and the people who work for us.

    What you should have:

    • PhD in Physics, Chemistry, Computational Chemistry, Chemical Engineering, or related fields
    • Strong background in computational modeling
    • Good people/communication skills and ability to work as a part of a diverse team
    • Ability to work under a development schedule, balancing features with delivery

    The following are a PLUS, but not required:

    • Experience with Quantum chemistry software, e.g. Psi4, Gaussian, etc.
    • Experience with small-molecule crystallography and formulation
    • 3 or more years of experience developing in modern scientific languages (Python, C++, etc.)

    This position is available at our headquarters in Santa Fe, NM. Relocation assistance is provided.

    Benefits:  OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, flexible working schedule, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, fitness allowance, and much more.

    Use THIS LINK to apply.

    OpenEye Scientific Software is an Equal Opportunity Employer.

  • Computational Chemist, Machine Learning, Pfizer Inc. (18 February 2022)

    Position Description

    Pfizer’s Machine Learning and Computational Sciences group is looking for a computational chemist experienced in machine learning to develop predictive and generative models for ligand-based and structure-based small molecule drug design. This effort will leverage large datasets (including structure-activity relationship databases, and X-ray/cryo-EM structures) that are exclusively available at Pfizer. The successful candidate will explore physics-inspired deep learning approaches that can learn from these datasets and generate and accurately score new designs.

    This role will collaborate closely with the broader Medicinal Sciences organization at Pfizer to prospectively test developed models on active discovery campaigns. This role will also collaborate with Pfizer’s hub for machine learning, and cheminformatics, MLOps, and HPC teams to train and deploy models. The incumbent is expected to join academic collaborations, publish in reputed journals, and present at high-profile conferences. Our group applies machine learning methods to multiple therapeutic modalities, so while the role initially focuses on small molecules, the incumbent will have the opportunity to branch out into vaccines, mRNA-based therapies, and biologics.

    Required Qualifications

    • Formal training in Computational Chemistry, Computational Materials Science, Chemical Engineering, or a related technical discipline
    • Familiarity with small molecule drug discovery, and concepts such as receptors, ligands, binding affinity, and potency
    • Expertise in Python, PyTorch or TensorFlow, NumPy, scikit-learn and other elements of the scientific programming stack
    • Experience running code on HPC environments and schedulers
    • Published research on the application of deep learning methods to chemistry or materials science

    Preferred Qualifications

    • MS/PhD in Computational Chemistry, Computational Materials Science, Chemical Engineering, or a related technical discipline
    • Expertise in rolling your own CNNs, MPNNs/GCNNs, and attention-based architectures
    • Familiarity with structure-based drug discovery, docking, scoring, quantum chemistry, and molecular dynamics
    • Experience with PyTorch Geometric or DGL
    • Experience collaborating on research codebases

    Instructions on how to apply can be found HERE.

  • Pre- and postdoctoral positions in Theoretical Attosecond Molecular Science, Universidad Autonoma de Madrid, Spain (3 February 2022)

    Several pre- and postdoctoral positions are available in the group of Fernando Martín at Universidad Autónoma de Madrid and IMDEA Nanoscience in framework of the recently awarded Synergy Grant of the European Research Council TOMATTO (the ultimate Time scale of Organic Molecular optoelectronics: the ATTOsecond).

    Subject Description

    The goal of the project is to overcome the femtosecond time-scale bottleneck and get direct information on the early stages of electron and charge transfer generated by visible and ultraviolet light absorption on organic optoelectronic systems, by extending the available theoretical tools of attosecond science beyond the state of the art. The objective is to provide clear-cut movies of electron and charge transfer processes with the ultimate goal of engineering the molecular response to optimize the light driven processes leading to the desired opto-electronic behavior.

    Position Requirements

    • A Bachelor degree in Physics or Chemistry and an MSc in physics or theoretical chemistry (for predoc positions) or a PhD degree in physics or theoretical chemistry (for postdoc positions) or related disciplines.
    • Experience in advanced theoretical modelling
    • Knowledge of scientific programming languages (e.g., Fortran 90, C, C++, Python, etc).
    • Knowledge of quantum mechanics, basic electrodynamics, basic atomic and molecular physics.
    • Good oral and written proficiency in English.
    • Ability to work both independently and as part of a team.

    Main Responsibilities

    The main duty is to conduct research, but teaching might also be offered if the chosen candidate desires it. Good and collaborative attitude with other group members is expected.

    Instructions on how to apply

    Applications shall be written in English and be compiled into a PDF-file containing:

    • CV including a list of publications
    • General description of past research and future research interests (no more than two pages)
    • Contact information of at least two references

    The position will start with a renewable 1-year contract up to a maximum of 4 years. The salary follows European standard scales and will depend on experience and qualifications of the candidate.

    Applications should be sent to campus.theorygroup@uam.es and fernando.martin@uam.es

    For further information, visit this link.

  • Scientific Software Engineer in Computational Chemistry and AMO Physics, Universidad Autonoma de Madrid, Spain (3 February 2022)

    This position is for a researcher or engineer to extend and improve computational software aimed at describing ionization processes in atoms and molecules.  (https://campusys.qui.uam.es/?page_id=1691).

    Subject Description

    Extending and improving the performance of the ionization code XChem and its time-dependent version, including massive parallelization, as well as contributing to the development of a GUI for the same code. Calculations of attosecond electron dynamics in molecules induced by ultrashort laser pulses.

    Position Requirements

    • A Bachelor degree and a MSc in Physics, Chemistry, Computer Science or related areas. Holding a PhD degree in these same areas will be positively evaluated.
    • Experience in advanced computational modelling
    • Experience in scientific programming languages (e.g., Fortran 90, C, C++, Python, etc)
    • Basic knowledge of atomic and molecular physics
    • Good oral and written proficiency in English
    • Ability to work both independently and as part of a team

    Start Date and Duration

    The position should ideally start in the first half of 2022 and will be funded for 12-18 months (depending on the availability of the selected candidate).

    Remuneration

    The salary follows European standard scales and will depend on experience and qualifications of the candidate.

    To apply, please send your application (including CV and motivation letter) to campus.theorygroup@uam.es.

    For further information, visit this link.

  • Research Logistician, CESAM Research Unit, University of Liege, Belgium (24 January 2022)

    Liege University (Belgium) is seeking a research logistician (computational staff scientist), attached to the CESAM Research Unit, as technical manager of the ABINIT-MULTIBINIT software platform for ab initio modelling of material properties.

    Interested candidates can find complete details about this opportunity HERE.  The application deadline is 18 March 2022.

  • Postdoctoral and GRA Positions in Computational Chemistry/AMO Physics, Prof. Loren Greenman Group, Kansas State University (19 January 2022)

    Multiple postdoctoral positions are available, as are positions as a graduate research assistants, in the Prof. Loren Greenman Lab at Kansas State University.  You will perform research on the time-dependent interaction of lasers (including x-ray free electron lasers) and molecules. Possible research projects and responsibilities include:

    • Calculating highly excited states of molecules at various levels
    • Controlling the laser excitation to various states by shaping the laser field
    • Determining the nuclear dynamics in these states

    Interested postdoctoral candidates should apply at the KSU careers link, and graduate applicants should contact Prof. Greenman directly.

  • Postdoctoral Associate Position in Computational Chemistry, Baylor University, TX (11 January 2022)

    A postdoctoral associate position in computational chemistry is available June 1, 2022 in the Shuford Group at Baylor University. The initial appointment will be for one year, with the possibility for additional years of support given adequate progress and mutual agreement. This individual will be investigating the properties of molecular assemblies and low-dimensional materials for downstream applications related to energy and the environment. Required qualifications for this position include a Ph.D. in chemistry (or related field) and expert knowledge of electronic structure methods. Experience with machine learning approaches to chemical/materials problems is also highly desirable. This individual will be expected to demonstrate professional and ethical behavior, contribute to projects intellectually, participate in writing scholarly papers and grant proposals, and mentor junior group members. Applicants should contact Professor Shuford via email. Include a current CV and the names of three references.

    For more information about Shuford  Group, check out here.

  • Scientific Software Developer, Desmond Molecular Dynamics Engine, Schrödinger, NY, (10 January 2022)

    Schrödinger, a technology leader specializing in software solutions for life and materials science research and development, seeks a Structural Biology Developer to join us in our mission to improve human health and quality of life through the development, distribution, and application of advanced computational methods!

    As a member of our Protein Structure Refinement team, you’ll leverage your computational chemistry/physics background to develop software in the field of X-ray crystallography and cryo-electron microscopy. You’ll employ good software engineering practices to pursue top-notch science, using continuous integration, extensive testing, and code review as part of your daily practice. The ideal candidate has extensive experience developing software in the field of protein structure refinement, X-ray crystallography, cryo-electron microscopy, or NMR spectroscopy, and is eager to adopt good software engineering practices.

    Who will love this job:

    • A proficient programmer who enjoys developing new computational tools in a clear, maintainable style
    • A savvy scientist who wants to be at the forefront of structural biology and structure-based drug discovery
    • An excellent verbal and written communicator

    What you’ll do:

    • Design and develop new computational tools to aid in structural biology and structure refinement
    • Investigate and validate algorithms on existing data to enhance protein structure quality
    • Create and monitor tests to ensure the accuracy and stability of our predictions
    • Maintain and improve existing code and workflows
    • Review code and advise others on best coding practices

    What you should have:

    • Ph.D. in computational chemistry, structural biology, or a related field
    • Proficiency with Linux and Python, and experience with Fortran or C/C++
    • Background in one of the following areas: X-ray crystallography, cryo-electron microscopy, protein-structure refinement, or NMR spectroscopy
    • A firm grasp of software development fundamentals and test-driven development practices
    • Experience developing scientific tools to validate novel algorithms
    • Peer-reviewed publications in structural biology or related fields
    • Broad knowledge of algorithms used in computational drug discovery is desirables

    Pay and perks:

    Schrödinger understands it’s people that make a company great. Because of this, we’re prepared to offer a competitive salary, stock options, and a wide range of benefits that include healthcare (with dental and vision), a 401k, pre-tax commuter benefits, a flexible work schedule, and a parental leave program. We have catered meals in the office every day, a company culture that is relaxed but engaged, and over a month of paid vacation time. Our Administrative and Human Resources departments also plan a myriad of fun company-wide events. New York is home to our largest office, but we have teams all over the world. Schrödinger is honored to have been selected as one of Crain’s New York Best Places to Work for three years running.

    We’ve been working remotely from across the world over the past few months because the health and safety of our employees is paramount. Nonetheless, we have kept Schrödinger’s outstanding culture going through a series of online fitness classes, trivia nights, happy hours, and so much more.

    To submit an application, please use THIS LINK.