Previous Software Fellows

Ankita J. Mukhtyar

Cornell University

2020 Software Fellow

Adviser: Prof. Fernando A. Escobedo

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

Developing a pattern recognition based framework to characterize order in materials, with a focus on block copolymer self assembly"

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

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”

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”

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”