MolSSI
  • People
    • Board of Directors
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    • MolSSI Associates
  • Fellowships
    • The MolSSI Software Fellowship Program
    • All MolSSI Software Fellows
    • 2021-A Seed Software Fellows
    • 2020-B and COVID-19 Seed Software Fellows
    • 2020-B Investment Software Fellows
    • 2020-A Seed Software Fellows
    • 2020-A Investment Software Fellows
  • Workshops
    • MolSSI Workshops: Full Listing
    • 2020
      • Open Source Software for Rare-Event Sampling Strategies
      • MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations
      • Biennial Conference on Chemical Education (BCCE)
      • MolSSI Driver Interface (MDI)
    • 2019
      • Stochastic Approaches to Electronic Structure Calculations
      • Software for Advanced Potential Energy Surfaces
      • Summer School and Workshop on Parallel Computing in Molecular Sciences
      • The Open Molecular Science Cloud
      • Molecular Dynamics Software Interoperability
      • Rovibrational Molecular Spectroscopy
      • Machine Learning and Chemistry: Challenges on the Way Forward
      • A Science Gateway for Atomic and Molecular Physics
    • 2018
      • Science Gateways Community Institute
      • NSF SSE/SSI PIs Workshop
      • Modular Software Infrastructure for Excited State Dynamics
      • Tinker Modeling Software
      • Python for Quantum Chemistry and Materials Simulation
      • Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory
      • Summer School and Workshop Parallel Computing in Molecular Sciences
      • Workflows in Biomolecular Simulations
    • 2017
      • Computational Materials Science
      • Biomolecular Simulation
      • Core Software Blocks in Quantum Chemistry
      • Interoperability
      • Excited States
      • Coding Solvation
      • Best Practices in Molecular Simulation
      • Biomolecular Workflows
      • Quantum Mechanics Schema
    • 2016
      • Cyberinfrastructure and the Molecular Sciences
  • Education
    • MolSSI Education Resources
    • MolSSI Best Practices
    • Summer Schools
    • Coding Workshop @ MERCURY
  • News & Events
  • Software
    • Software Projects
    • COVID-19 Hub
    • MolSSI@Github
    • Basis Set Exchange
    • MolSSI Integral Reference Project
    • QCArchive
    • QCSchema
    • MolSSI Driver Interface
    • CMS Cookiecutter
  • Resources
    • Frequently Asked Questions (FAQs)
    • Publications from the MolSSI
    • Community Code Database
    • MolSSI Community Code Partners
    • Job Opportunities in the Molecular Sciences
    • Requesting a Letter of Collaboration
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2021-A Seed Software Fellows

Brandon Butler

University of Michigan

Adviser: Prof. Sharon Glotzer

MolSSI Software Mentor:  Dr. Taylor Barnes

“Expanding the capabilities, extensibility, and usability of the HOOMD-blue 3 simulation engine”

Matthew Chan

University of Illinois a Urbana-Champaign

Adviser: Prof. Diwaker Shukla

MolSSI Software Mentor: Dr. Doaa Altarawy

“Transfer learning to elucidate protein sequence-structure-function relationships”

Yunsie Chung

Massachusetts Institute of Technology

Adviser: Prof. William H. Green

MolSSI Software Mentor:  Dr. Sina Mostafanejad

“Development of an automatic liquid phase kinetic modeling tool with solvation-corrected kinetic rates and thermochemistry”

Jason Gibson

University of Florida

Adviser: Prof. Richard Hennig

MolSSI Software Mentor:  Dr. Jessica Nash

“Database and AP development of proven machine learning models to accelerate material simulations”

Dr. Rachel Kurchin

Carnegie Mellon University

Advisers: Profs. Tonio Buonassisi and Venkat Viswanathan

MolSSI Software Mentor:  Dr. Sina Mostafanejad

“Developing next-generation graph-based models to serve as computationally
inexpensive surrogates for first-principles quantum calculations”

Anupam Ojha

University of California, San Diego

Adviser: Prof. Rommie Amaro

MolSSI Software Mentor:  Dr. Eliseo Marin-Rimoldi

“Developing a Multiscale Milestoning Simulation Approach for Efficient Protein-Ligand Binding and Unbinding Kinetics”

Heejune Park

University of California, Davis

Adviser: Prof. Lee-Ping Wang

MolSSI Software Mentor:  Dr. Susi Lehtola

“Development of reaction path finding and optimization methods and implementation into the QCArchive Infrastructure.”

John Russo

Oregon Health & Science University

Adviser:  Dr. Daniel M. Zuckerman

MolSSI Software Mentor:   Dr. Levi Naden

“Enhancing the WESTPA weighted ensemble simulation tool by implementing recent methodological advances in analysis for improved rate constant estimation.”

Rithwik Tom

Carnegie Mellon University

Adviser: Prof. Noa Marom

MolSSI Software Mentor:  Dr. Jonathan Moussa

“Developing crystal structure prediction of molecular co-crystals”

Dr. Patricia Vindel Zandbergen

Rutgers University

Adviser: Prof. Neepa T. Maitra

MolSSI Software Mentor:  Dr. Sina Mostafanejad

“Implementation and development of mixed quantum classical methods to study laser driven molecular dynamics within the framework of  the Exact Factorization approach”

Upcoming Events

  • 2021 MolSSI Interoperability Workshop at ONLINE

    In 2017, the MolSSI held an Interoperability Workshop during which we asked the community to clarify current needs for interoperability among computational molecular sciences (CMS) codes.  We have spent the

    June 14, 2021 – June 16, 2021
View All Events



Contact Us

E: info@molssi.org
P: (540) 231-4457
Location: 1880 Pratt Drive, Suite 1100
Blacksburg, VA 24060

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Board of Directors

T. Daniel Crawford (Virginia Tech)
Cecilia Clementi (Rice University)
Robert Harrison (Stony Brook University)
Teresa Head-Gordon (U.C. Berkeley)
Shantenu Jha (Rutgers University)
Anna Krylov (U. Southern California)
Theresa Windus (Iowa State University)
Dominika Zgid (U. Michigan)

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NSFLogoThe MolSSI is supported by the U.S. National Science Foundation through grant number OAC-1547580.

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