Previous Software Fellows
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"
Marc Riera-Riambau
University of California, San Diego
2017-2019 Software Fellow
Adviser: Prof. Francesco Paesani
MolSSI Software Mentor: Dr. Daniel Smith
“Development and application of many-body potential energy functions in a user friendly software interface"
Joao Rodrigues
Stanford University School of Medicine
2020 Software Fellow
Adviser: Prof. Michael Levitt
MolSSI Software Mentor: Dr. Levi Naden
“Developing an open-source library to characterize the chemistry and energetics of protein interfaces"
Dominic Rufa
Weill Cornell Graduate School of Medical Sciences
Adviser: Prof. John D. Chodera
MolSSI Software Mentor:
“Development of Python modules for continuum-embedding, integrated “Development of hybrid machine learning/molecular mechanics-based simulation and free energy calculation software for accurate molecular property predictions”
John Russo
Oregon Health and Science University
2021 Software Fellow
Adviser: Prof. Daniel Zuckerman
MolSSI Software Mentor: Dr. Levi Naden
“Enhancing the WESTPA weighted ensemble simulation tool by implementing recent methodological advances in analysis for improved rate constant estimation"