MolSSI Software Fellow: Matthew Chan

Matthew Chan, a 2021-A Seed Software Fellow, is currently a chemical and biomolecular engineering graduate student in Prof. Diwaker Shukla’s research group at the University of Illinois at Urbana-Champaign.  Under MolSSI support, Matthew worked with MolSSI Software Scientists Dr. Doaa Altarawy and Dr. Sina Mostafanejad to create a model using transfer learning that can decode the sequence, structure, and function of […]

MolSSI Workshop on HPC in Computational Chemistry and Materials Science

This fully virtual workshop will focus on parallel programming models and algorithms used in or beneficial to our community, as well as recent success stories in codes and methods development for advanced simulations in our field. One key objective of the workshop is to improve and develop the skill-sets of the next-generation of computational chemistry […]

2021 Interoperability Workshop

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 past four years diligently working towards general solutions to these complex problems, and are excited to announce that several MolSSI interoperability projects are ready for […]

2021-B Software Fellowship Competition is Now Open!

The Molecular Sciences Software Institute (MolSSI) is pleased to announce the latest Software Fellowship competition for Seed Fellowships only (for July-December 2021 funding). These prestigious six-month Fellowships recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and […]

MolSSI Software Fellow: Dr. Marc Riera Riambau

Marc Riera Riambau, PhD, one of our 2018/2019 Seed and Investment Fellows, earned his PhD in computational chemistry at UC San Diego under the direction of Prof. Francesco Paesani. He is currently working as a postdoc at UCSD toward the development of a molecular dynamics package that will enable simulations using extremely accurate potential energy surfaces.  […]

MolSSI Software Fellow: Caitlin C. Bannan

Dr. Caitlin C. Bannan, one of our former MolSSI Software Seed and Investment Fellows, is currently a Scientific Developer at OpenEye Scientific Software in New Mexico. She earned her PhD at UC Irvine with Prof. David Mobley. Her experience focuses on improving computational methods for small molecule drug design with expertise in alchemical free energy calculations, machine learning […]

MolSSI Software Fellow: Bradley Dice

Bradley Dice, one of our current MolSSI Software Investment Fellows, is now completing his PhD in Physics and Scientific Computing at the University of Michigan with Prof. Sharon C. Glotzer, who is a former member of our Sciences and Software Advisory Board (SSAB)!  Bradley is working with Dr. Doaa Altarawy on developing powerful parallel analysis tools […]

MolSSI Software Fellow Alum: Dr. João Rodrigues

Dr. João Rodrigues, one of our former MolSSI Software Seed Fellows, is now a Senior Scientist at Schrodinger. While a 2020 MolSSI Seed Fellow, João worked with MolSSI Software Scientist Dr. Levi Naden on developing an open-source library to characterize the chemistry and energetics of protein interfaces. How did you first become interested in molecular […]

MolSSI Software Fellow Alum: Dr. Alon Grinberg Dana

Prof. Alon Grinberg Dana, one of our former MolSSI Software Seed Fellows, is now heading his own research group at the Technion – Israel Institute of Technology– focusing on a central problem in chemical engineering:  quantitatively predicting the reactivity of various chemical systems. Alon and colleagues are developing simulation technologies to solve practical problems at the […]

MolSSI Software Fellow: Heta A. Gandhi

Heta A. Gandhi, one of our current MolSSI Software Investment Fellows, is currently completing her PhD at the University of Rochester under the direction of Prof. Andrew White.  She is working with Dr. Jessica Nash on extending machine learning software to coarse-grained molecular dynamics. How did you first become interested in molecular science? Working with […]