Previous Software Fellows

Sriramvignesh Mani

University of Chicago

2020 Software Fellow

Adviser: Prof. Gregory Voth

MolSSI Software Mentor: Dr. Andrew Abi-Mansour

Development of Multiscale Ultra-Coarse-Graining (UCG) Computational Framework for Simulating Biochemical Reaction Networks"

James D. McClain

California Institute of Technology

2018-19 Software Fellow

Adviser: Prof. Garnet Chan

MolSSI Software Mentor: Drs. Taylor Barnes and Daniel Smith

Advancing the solid-state electronic structure capabilities of the open-source PySCF package"

Pascal T. Merz

University of Colorado, Boulder

2020-2021 Software Fellow

Adviser: Prof. Michael Shirts

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

Enhancement of GROMACS to provide an extensible high-performance hybrid MC/MD framework"

Sina Mostafanejad

Florida State University

2019-2021 Software Fellow

Adviser: Prof. Albert E. DePrince

MolSSI Software Mentor: Drs. Sam Ellis and Matthew Welborn

Accurate Reduced-Density Matrix-Based Methods for Strongly-Correlated Systems"

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”