Previous Software Fellows
Carlos Bueno
Rice University - Postdoc
2024-25 Software Fellow
"Development of a forcefield term in OpenMM for predicting protein stability, retrainable with new protein stability data, and applicable across multiple coarse-grained simulation frameworks"
Tucker Burgin
University of Michigan
2019-2020 Software Fellow
Adviser: Heather B. Mayes
MolSSI Software Mentor: Dr. Sam Ellis
"Building software tools for understanding and evolving enzymes in silico guided by unbiased, all-atom simulations”
Brandon Butler
University of Michigan
2021 Software Fellow
Adviser: Sharon C. Glotzer
MolSSI Software Mentor: Taylor Barnes
None
Maria A. Castellanos
Massachusetts Institute of Technology
2022-23 Software Fellow
Advisor: Prof. Mark S. Gordon
MolSSI Software Mentor: Drs. Jonathan Moussa and Benjamin Pritchard
“Development of a Python software package for the high-throughput screening of excited state electronic properties in chromophore aggregates using quantum and classical mechanical methods”
Matthew Chan
University of Illinois at Urbana-Champagne
2021 Software Fellow
Advisor: Diwakar Shukla
MolSSI Software Mentor: Dr. Doaa Altarawy and Dr. Sina Mostafanejad
“Transfer learning to elucidate protein sequence-structure-function relationships”
Victor Chavez
Purdue University
2020-2021 Software Fellow
Adviser: Prof. Adam Wasserman
MolSSI Software Mentor: Dr. Taylor Barnes
“Development and implementation of Partition DFT"
Yunsie Chung
Massachusetts Institute of Technology
2021-A Seed Fellow
Advisor: 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”
Moses Chung
Washington University in St. Louis
2024-25 Software Fellow
"Implementation of GPU-accelerated AMOEBA implicit solvent model to compute binding free energies and development of next-generation force fields."
Jennifer Clark
North Carolina State University
2019-2021 Software Fellow
Adviser: Prof. Erik Santiso
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“Developing the first open-source application for thermodynamic calculations for the Statistical Associating Fluid Theory equation of state and associated coarse-graining method"
Anja Conev
Rice University
2023-24 Software Fellow
MolSSI Software Mentor: Dr. Jing Chen
"Developing the DINC-Ensemble toolkit for accelerated ensemble docking of large flexible ligands"