open force field

An open and collaborative approach to better force fields

All
Management
Scientific Staff
Software Scientists
External Collaborators
Alumni

Team

The Open Force Field Initiative consists of academic and industry researchers collaborating to advance biomolecular force field engineering and science via open source software, open science, and open data.


  • Andrea Rizzi

    Researcher

    Graduate Student, Sloan Kettering Institute

    Software architecture, free energy calculations, and high-performance molecular simulation

    ORCID: 0000-0001-7693-2013
    Web | Google Scholar

  • Benjamin Pritchard

    Software Scientist

    The Molecular Sciences Software Institute

    QCArchive Lead Developer

    ORCID: 0000-0003-2136-0606
    Web

  • Caitlin C. Bannan

    Researcher

    Graduate Student and MolSSI Fellow, University of California, Irvine

    Automated chemical perception, smirnoff99Frosst force field

    ORCID: 0000-0003-2777-1174
    Web | Google Scholar

  • Chaya Stern

    Researcher

    Graduate Student, Sloan Kettering Institute

    Automated Bayesian fitting of torsions and quantum-chemical torsion workflows

    ORCID: 0000-0001-6200-3993
    Web | Google Scholar

  • Christopher I. Bayly

    Advisor

    Head of Molecular Dynamics, OpenEye Scientific

    Charge models, atom typing, physical organic chemistry wizardry

    ORCID: 0000-0001-9145-6457
    Web | Google Scholar

  • Daniel Cole

    Co-Investigator

    UKRI Future Leaders Fellow, Newcastle University, UK

    Quantum mechanical bespoke force field development

    ORCID: 0000-0003-2933-0719
    Web

  • Daniel G. A. Smith

    Advisor

    Principal Software Engineer, Entos

    Lead developer of QCArchive, quantum calculations, databases, software best practices

    ORCID: 0000-0001-8626-0900
    Web | Google Scholar

  • David Cerutti

    Senior Scientist

    Research Assistant Professor, Rutgers University, New Jersey

    Biopolymer force field development

    ORCID: 0000-0002-3187-7070
    Web

  • David Dotson

    Software Scientist

    University of Colorado Boulder

    OpenFF software development, QCFractal, best practices

    ORCID: 0000-0001-5879-2942
    Web | Google Scholar

  • David Hahn

    Researcher

    Postdoctoral Fellow, Janssen R&D, Belgium

    Free energy calculations and data curation

    ORCID: 0000-0003-2830-6880

  • David L. Mobley

    Primary Investigator

    Professor, University of California, Irvine

    Direct chemical perception, automated parameter typing, force field validation, benchmarking

    ORCID: 0000-0002-1083-5533
    Web | Google Scholar

  • David Slochower

    Researcher

    Postdoctoral Fellow, University of California, San Diego

    Benchmarking new force fields using host-guest thermodynamics

    ORCID: 0000-0003-3928-5050
    Web | Google Scholar

  • Dennis Della Corte

    Researcher

    Assistant Professor of Physics, Brigham Young University

    Molten salts, enzyme reactions, alpha testing of OpenFF infrastructure and workflows

    ORCID: 0000-0002-8884-9724
    Web

  • Hyesu Jang

    Researcher

    Graduate Student, University of California, Davis

    Small molecule force field optimization, QM data selection, RESP charge method

    ORCID: 0000-0002-1697-2918
    Web | Google Scholar

  • Jaime Rodríguez-Guerra

    Software Scientist

    Postdoctoral fellow, Charité Universitätsmedizin Berlin

    OpenFF software development, conda-forge, machine learning, best practices

    ORCID: 0000-0001-8974-1566
    Web | Google Scholar

  • Jamshed Anwar

    Co-Investigator

    Professor, Associate Dean for Research, Lancaster University, UK

    Self assembly, phase transformation, crystal nucleation and growth

    ORCID: 0000-0002-3187-7070
    Web

  • Jeff Wagner

    Senior Software Scientist

    University of California, Irvine

    OpenFF software development, lead developer of OpenFF Toolkit, software support

    ORCID: 0000-0001-6448-0873
    | Google Scholar

  • Jessica Maat

    Researcher

    Graduate Student, University of California, Irvine

    Valence parameter fitting, QM data selection, benchmarking

    ORCID: 0000-0003-1428-3534
    Web

  • John D. Chodera

    Primary Investigator

    Associate Member, Sloan Kettering Institute

    Automated Bayesian force field fitting, prediction of systematic error, software architecture

    ORCID: 0000-0003-0542-119X
    Web | Google Scholar

  • Jordan Ehrman

    Researcher

    Undergraduate Student, University of California, Irvine

    Geometry comparison across force fields, informative chemistry identification

  • Josh Fass

    Researcher

    Graduate Student, Sloan Kettering Institute

    Reversible-jump Monte Carlo for automated data-driven atom type selection

    ORCID: 0000-0003-3719-266X
    Web | Google Scholar

  • Joshua Horton

    Researcher

    Postdoctoral Fellow, Lancaster University (UK)

    Bespoke molecule parameterization workflow development

    ORCID: 0000-0001-8694-7200
    Web | Google Scholar

  • Karmen Čondić-Jurkić

    Scientific Coordinator

    Sloan Kettering Institute

    Coordination, planning and organizational support

    ORCID: 0000-0003-2714-8200
    Web | Google Scholar

  • Katy Kellett

    Researcher

    Postdoctoral Researcher, University of California, San Diego

    Synthesis and binding studies of novel host-guest systems

    ORCID: 0000-0001-9618-944X
    Web | Google Scholar

  • Kenneth Kroenlein

    Advisor

    Group Leader, NIST Thermodynamics Research Center

    Physical property data, data quality, error models

    Web | Google Scholar

  • Lee-Ping Wang

    Co-Investigator

    Associate Professor, University of California, Davis

    ForceBalance development, automated force field parameterization, torsion drive, QM data

    ORCID: 0000-0003-3072-9946
    Web | Google Scholar

  • Matt Thompson

    Software Scientist

    University of Colorado, Boulder

    OpenFF software development, OpenFF System Object development, best practices

    ORCID: 0000-0002-1460-3983
    Web | Google Scholar

  • Michael K. Gilson

    Primary Investigator

    Professor and Chair in Computer-Aided Drug Design, University of California, San Diego

    Force field validation and optimization via binding free energies, novel host-guest synthesis, electrostatics

    ORCID: 0000-0002-3375-1738
    Web | Google Scholar

  • Michael Schauperl

    Researcher

    Postdoctoral Fellow, University of California, San Diego

    Fitting of new electrostatics models for force fields with a focus on polarization

    ORCID: 0000-0001-5648-8170
    | Google Scholar

  • Michael R. Shirts

    Primary Investigator

    Associate Professor, University of Colorado, Boulder

    Physical property computation and best practices, Bayesian parameter sampling with surrogate models

    ORCID: 0000-0003-3249-1097
    Web | Google Scholar

  • Owen Madin

    Researcher

    Graduate Student, University of Colorado, Boulder

    Bayesian model and parameter sampling with reversible jump Monte Carlo and surrogate models

    ORCID: 0000-0002-6736-3442
    Web | Google Scholar

  • Pavan Kumar Behara

    Researcher

    Postdoctoral Scholar, University of California, Irvine

    Quantum chemistry dataset generation, force field fitting and troubleshooting

    ORCID: 0000-0001-6583-2148
    | Google Scholar

  • Simon Boothroyd

    Researcher

    XtalPi/OpenFF Postdoctoral Scholar, University of Colorado, Boulder

    Automated benchmarking and parameterization of force fields against experimental physical properties, data selection, OpenFF Evaluator

    ORCID: 0000-0002-3456-1872
    Web | Google Scholar

  • Trevor Gokey

    Researcher

    Graduate Student, University of California, Irvine

    OpenFF Toolkit development, QC data generation

    ORCID: 0000-0001-7856-1156

  • Victoria T. Lim

    Researcher

    Graduate Student, University of California, Irvine

    Benchmarking energies and geometries of small molecules against QM data

    ORCID: 0000-0003-4030-9312
    Web

  • Yuanqing Wang

    Researcher

    Graduate Student, Sloan Kettering Institute

    Neural networks for fast charge assignment and force field parameterization

    ORCID: 0000-0003-4403-2015
    Web

  • Yudong Qiu

    Researcher

    Postdoctoral Fellow, University of California, Davis

    ForceBalance code development, torsion drive, quantum chemistry, force field fitting

    ORCID: 0000-0003-4345-8356