Previous Software Fellows

Ruslan Tazhigulov

Boston University

2018 Software Fellow

Adviser: Prof. Ksenia Bravaya

MolSSI Software Mentor: Dr. Doaa Altarawy

A web application for robust identification, mapping, and visualization of electron/hole transfer channels in proteins and protein families"

Erik Thiede

University of Chicago

2017-2019 Software Fellow

Adviser: Prof. Aaron Dinner and Prof. Jonathan Weare

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

Protein dynamics in the absence of collective variables through dynamics-dependent statistics and the study of partial differential equations"

Rithwik Tom

Carnegie Mellon University

2021 Software Fellow

Adviser: Prof. Noa Marom

MolSSI Software Mentor: Dr. Jonathan Moussa

Development of crystal structure prediction of molecular co-crystals"

Patricia Vindel Zandbergen

Rutgers University

2021 Software Fellow

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"

Oanh Vu

Vanderbilt University

2017-2019 Software Fellow

Adviser: Prof. Jens Meiler

MolSSI Software Mentor: Dr. Doaa Altarawy

Machine-learning models used for drug discovery through local similarity-based descriptors with traditional autocorrelation descriptors"

Zhi Wang

Washington University in St. Louis

2019 Software Fellow

Adviser: Prof. Jay W. Ponder

MolSSI Software Mentor: Dr. Andrew Abi-Mansour

GPU-accelerated library of the next-generation force fields and enhanced sampling methods for molecular dynamics simulations"

Michael D. Ward

Washington University School of Medicine

2020 Software Fellow

Adviser: Prof. Gregory R. Bowman

MolSSI Software Mentor: Dr. Sina Mostafanejad

Deep learning to identify the mechanistic basis for biochemical differences between protein variants"

Geemi P. Wellawatte

University of Rochester

2020 Software Fellow

Adviser: Prof. Andrew White

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

Development of an automated, complete coarse-grained simulation model"

Bryce M. Westheimer

Iowa State University

2020-2021 Software Fellow

Adviser: Prof. Mark S. Gordon

MolSSI Software Mentor: Dr. Taylor Barnes

Development of a high-performance, open source library for fragment-based ab initio quantum chemistry simulations"

David Williams-Young

University of Washington

2017 Software Fellow

Adviser: Prof. Xiaosong Li

MolSSI Software Mentor: Dr. Benjamin Pritchard

Development of high-performance and scalable relativistic electronic structure methods for the ab initio prediction of molecular properties"