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  • 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
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    • Coding Workshop @ MERCURY
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2020-A Investment Software Fellows

Investment Fellows

Tucker Burgin

University of Michigan

2019 Seed, 2020 Investment

Adviser: Prof. Heather B. Mayes

MolSSI Software Mentor: Dr. Sam Ellis

“Building software tools for understanding and evolving enzymes in silico guided by unbiased, all-atom simulations”

Jennifer Clark

North Carolina State University

2019 Seed, 2020 Investment

Adviser: Prof. Erik Santiso

MolSSI Software Mentor: Dr. Andrew Abi-Mansour

“Developing the first open-source application for thermodynamic calculations for the Statistical Associating Fluid Theory equation of state and associated coarse-graining method”

Sebastian Dick

Stony Brook University

2019 Seed, 2020 Investment

Adviser: Prof. Marivi Fernandez-Serra

MolSSI Software Mentor: Dr. Sam Ellis

“Improving electronic structure calculations with the help of machine learning”

Heta A. Gandhi

University of Rochester

2020 Investment

Adviser: Prof. Andrew D. White

MolSSI Software Mentor: Dr. Jessica Nash

“Extending machine learning software to coarse-grained molecular dynamics”

Samuel Greene

Columbia University

2019 Seed, 2020 Investment

Adviser: Prof. Timothy Berkelbach and Prof. Jonathan Weare

MolSSI Software Mentor: Dr. Benjamin Pritchard

“Developing randomized linear algebra libraries for efficient quantum chemistry calculations”

Dr. Pascal T. Merz

University of Colorado, Boulder

2020 Investment

Adviser: Prof. Michael D. Shirts

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

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

Sina Mostafanejad

Florida Stte University

2019 Seed, 2020 Investment

Adviser: Prof. Albert Eugene DePrince III

MolSSI Software Mentor: Drs. Sam Ellis and Matthew Welborn

“Accurate Reduced-Density Matrix-Based Methods for Strongly-Correlated Systems”

Nicholas Stair

Emory University

2019 Seed. 2020 Investment

Adviser: Prof. Francesco Evangelista

MolSSI Software Mentor: Dr. Jonathan Moussa

“Development of a self-contained quantum computer simulator with reference implementations of quantum algorithms for strongly correlated electronic structure problems”

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Contact Us

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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