MolSSI
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    • 2020-A Investment Software Fellows
  • Workshops
    • 2020
      • Open Source Software for Rare-Event Sampling Strategies
      • MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations
      • Biennial Conference on Chemical Education (BCCE)
      • MolSSI Driver Interface (MDI)
    • 2019
      • Stochastic Approaches to Electronic Structure Calculations
      • Software for Advanced Potential Energy Surfaces
      • Summer School and Workshop on Parallel Computing in Molecular Sciences
      • The Open Molecular Science Cloud
      • Molecular Dynamics Software Interoperability
      • Rovibrational Molecular Spectroscopy
      • Machine Learning and Chemistry: Challenges on the Way Forward
      • A Science Gateway for Atomic and Molecular Physics
    • 2018
      • Science Gateways Community Institute
      • NSF SSE/SSI PIs Workshop
      • Modular Software Infrastructure for Excited State Dynamics
      • Tinker Modeling Software
      • Python for Quantum Chemistry and Materials Simulation
      • Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory
      • Summer School and Workshop Parallel Computing in Molecular Sciences
      • Workflows in Biomolecular Simulations
    • 2017
      • Computational Materials Science
      • Biomolecular Simulation
      • Core Software Blocks in Quantum Chemistry
      • Interoperability
      • Excited States
      • Coding Solvation
      • Best Practices in Molecular Simulation
      • Biomolecular Workflows
      • Quantum Mechanics Schema
    • 2016
      • Cyberinfrastructure and the Molecular Sciences
  • Education
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    • Summer Schools
    • Coding Workshop @ MERCURY
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2020-B and COVID-19 Seed Software Fellows

Seed Fellows

Ryan DiRisio

University of Washington

2020-B Seed

Adviser: Prof. Anne McCoy

MolSSI Software Mentor:  Jonathan Moussa

“Development of an open source, general-purpose Diffusion Monte Carlo software suited for high-performance computing environments to study vibrational problems”

Dr. James Krieger

University of Pittsburgh

2020 COVID-19 Seed

Adviser: Prof. Ivet Bahar

MolSSI Software Mentor: Andrew Abi-Mansour

“Applying a multi-component computational approach to the coronavirus spike protein, which will provide a greater understanding of how the virus enters host cells and therefore will help identify drugs that interfere with such mechanisms“

Dr. Sriramvignesh Mani

University of Chicago

2020-B Seed

Adviser: Prof. Greg Voth

MolSSI Software Mentor:  Andrew Abi-Mansour

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

Dhiman Ray

University of California, Irvine

2020 COVID-19 Seed

Adviser: Prof. Ioan Andricioaei

MolSSI Software Mentor:  Eliseo Marin-Rimoldi

“Development and Implementation of the Weighted Ensemble Milestoning (WEM) Scheme for Studying Rare Events in Molecular Biophysics”

Iliya Sabzevari

University of Colorado at Boulder

2020-B Seed

Adviser: Prof. Sandeep Sharma

MolSSI Software Mentor:  Levi Naden

“Developing a systematically improvable approach to challenging chemical problems using Quantum Monte Carlo”

Tongtong Shen

Purdue University

2020-B Seed

Adviser: Prof. Alejandro H. Strachan

MolSSI Software Mentor:  Jessica Nash

“Polymer Crystal Structure Generator and Analysis Software (PolymerXtal)”

Torin Stetina

University of Washington

2020-B Seed

Adviser: Prof. Xiaosong Li

MolSSI Software Mentor:  Benjamin Pritchard

“An efficient implementation of effective QED configuration interaction for high accuracy heavy element chemistry”

Michael D. Ward

Washington University School of Medicine at St. Louis

2020 COVID-19 Seed

Adviser:  Prof. Greg Bowman

MolSSI Software Mentor:  Doaa Altarawy

“Deep learning to identify the mechanistic basis for biochemical differences between protein variants.”

Geemi Wellawatte

University of Rochester

2020 COVID-19 Seed

Adviser: Prof. Andrew White

MolSSI Software Mentor:  Eliseo Marin-Rimoldi

“Development of an automated, complete coarse-grained simulation model”

Haoyang Wu

Massachusetts Institute of Technology

2020-B Seed

Adviser: Prof. William Green

MolSSI Software Mentor:  Doaa Altarawy

“Self-improving software that automatically predicts the chemical stability and model the radical oxidative degradation kinetics of active pharmaceutical ingredients in the solution”

Ivy Zhang

Memorial Sloan Kettering Cancer Center

2020 COVID-19 Seed

Adviser: Profs. John Chodera and Alex Kentsis

MolSSI Software Mentor:  Levi Naden

“Design of SARS-CoV-2 antibodies using free energy calculations”

Upcoming Events

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E: info@molssi.org
P: (540) 231-4457
Location: 1880 Pratt Drive, Suite 1100
Blacksburg, VA 24060

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Board of Directors

T. Daniel Crawford (Virginia Tech)
Cecilia Clementi (Rice University)
Robert Harrison (Stony Brook University)
Teresa Head-Gordon (U.C. Berkeley)
Shantenu Jha (Rutgers University)
Anna Krylov (U. Southern California)
Theresa Windus (Iowa State University)
Dominika Zgid (U. Michigan)

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NSFLogoThe MolSSI is supported by the U.S. National Science Foundation through grant number OAC-1547580.

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