Previous Software Fellows
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”
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”
Justin Provazza
Boston University
2018-20 Software Fellow
MolSSI Software Mentor: Dr. David Coker
“Developing a molecular quantum dynamics and spectroscopy package”
Yudong Qiu
University of California, Davis
2018 Software Fellow
Adviser: Prof. Lee-Ping Wang
MolSSI Software Mentor: Drs. Daniel Smith and Doaa Altarawy
“Development of a web application for automatic and reproducible force field parameterization"
Isabela Quintela Matos
Cornell University
Adviser: Prof. Fernando Escobedo
MolSSI Software Mentor:
“Development of Python modules for continuum-embedding, integrated “Development of free-energy-based extrapolation methods to optimize Hamiltonian’s parameters that stabilize sought-after mesophases in nanoparticle systems”
Joshua A. Rackers
Washington University in St. Louis
2018 Software Fellow
Adviser: Prof. Jay Ponder
MolSSI Software Mentor: Dr. Daniel Smith
“Working to make the next generation of the AMOEBA force field more accurate and more widely available”"
Farhad Ramezanghorbani
University of Florida
2020 Software Fellow
Adviser: Prof. Adrian Roitberg
MolSSI Software Mentor: Drs. Levi Naden and Matthew Welborn
“Development of neural network architectures for multi-task learning of QM energies and forces to enhance drug discovery"
Dhiman Ray
University of California, Irvine
2020 Software Fellow
Adviser: Prof. Ioan Andricioaei
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Development and Implementation of the Weighted Ensemble Milestoning (WEM) Scheme for Studying Rare Events in Molecular Biophysics"