Previous Software Fellows
Srinivas Mushnoori
Rutgers University
2017-2019 Software Fellow
Adviser: Prof. Meenakshi Dutt
MolSSI Software Mentor: Drs. Ben Pritchard and Doaa Altarawy
“Development and extension of a flexible, scalable Replica Exchange framework"
Dominque Nocito
University of California, Riverside
2018 Software Fellow
Adviser: Prof. Gregory Beran
MolSSI Software Mentor: Dr. Taylor Barnes
“Developing algorithms to make numerically robust polarizable force field simulations more computationally tractable for chemical systems of interest"
Anupam A Ojha
University of California San Diego
2021-A Seed Software Fellow
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”
Augustine Onyema
Graduate Center, City University of New York
2023-24 Software Fellow
MolSSI Software Mentor:
“Developing python modules to compute the lifetimes of hydrogen bonds and characterize the conditional activity of proteins by secondary structure type to deduce protein conformations”
Heejune Park
University of California, Davis
Adviser: Prof. Lee-Ping Wang
MolSSI Software Mentor:
“Development of reaction path finding and optimization methods and implementation into the QCArchive Infrastructure”
Linqing Peng
California Institute of Technology
Adviser: Prof. Garnet K. Chan
MolSSI Software Mentor:
“Creation of a general, open-sourced implementation of density matrix embedding framework to predict correlated properties with both high accuracy and affordable cost”
C. Levi Petix
Auburn University
2024-25 Software Fellow
“Development of a Python package for transparent, reproducible simulation-based optimization of molecular materials."
Dr. Mary Pitman
University of California Irvine
2022-23 Software Fellow
Advisor: Prof. David L. Mobley
MolSSI Software Mentor: Drs. Sam Ellis and Levi Naden
“I am developing software that finds mathematically optimal route to perform free energy perturbations for improved ligand affinity predictions”
David Poole
Georgia Tech
2023-24 Software Fellow
Advisor: Prof. David Sherrill
MolSSI Software Mentor: Dr. Sina Mostafanejad
"Development of reduced-scaling coupled cluster utilizing graphics processing units to enable high-performance, high-accuracy calculations"
Evan Pretti
University of California, Santa Barbara
2023-24 Software Fellow
MolSSI Software Mentor:
“Development of a flexible and extensible Python framework for high-performance replica exchange molecular dynamics simulations using the OpenMM simulation engine, with applications to coarse-grained modeling of peptide aggregation”