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.


  • Adam Hogan

    Researcher

    Advanced functional forms for functional materials

    ORCID: 0000-0003-3102-3056

  • Alexandra McIsaac

    Staff Scientist

    QM datasets, force field parameterization

    ORCID: 0000-0002-7210-1164
    Web

  • 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

  • Andrew Dalke

    Software Developer

    Founder at Andrew Dalke Scientific

    OpenFF software development, cheminformatics, fingerprints, best practices

    Web

  • Benjamin Pritchard

    Software Scientist

    The Molecular Sciences Software Institute

    QCArchive Lead Developer

    ORCID: 0000-0003-2136-0606
    Web

  • Brent Westbrook

    Staff Scientist

    OpenFF software development and architecture, parameterization of force fields

    ORCID: 0000-0002-6878-0192
    Web

  • Brian Space

    Co-Investigator

    Professor

    Advanced functional forms for functional materials

    ORCID: 0000-0003-0246-7408
    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

  • Chapin Cavender

    Researcher

    Postdoctoral Fellow, University of California, San Diego

    Biopolymer force fields

    ORCID: 0000-0002-5899-7953
    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

  • Connor Davel

    Researcher

    Undergraduate Researcher, University of Colorado, Boulder

    Development and application of OpenFF to polymer systems

  • 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

    Independent Contractor, Arizona

    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

  • Diego O. Nolasco

    Project Manager

    Computational Molecular Biophysicist

    Project planning and management, folding free energy, intrinsically disordered peptides

    ORCID: 0000-0001-7931-5475
    | Google Scholar

  • Hannah Turney

    Researcher

    PhD Researcher

    Parameterisation of polymer force fields, small molecule excipient simulations

    ORCID: 0009-0002-3298-0309

  • 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

  • Iván Pulido-Sanchez

    Software Scientist

    Bioinformatics Software Engineer

    OpenFF software development, computational biophysics, free energy calculations, computational biology

    ORCID: 0000-0002-7178-8136

  • 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

  • James Baggs Eastwood

    Project Manager

    Joint OpenFE / OpenFF Project Manager

    ORCID: 0000-0003-3895-5227

  • 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

    Tech Lead

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

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

  • Jeffry Setiadi

    Researcher

    Postdoctoral Scholar

    Host-Guest Binding

    ORCID: 0000-0002-5976-2224
    Web | 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

    Research Software Engineer, Relay Therapeutics

    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

  • Joshua Mitchell

    Science Communicator

    Documentation, tutorials, best practices

    ORCID: 0000-0002-8246-5113
    Web | Google Scholar

  • Karmen Čondić-Jurkić

    Scientific Coordinator

    Strategy, planning and operations management

    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

  • Lily Wang

    Science Lead

    OpenFF software development and architecture, parameterization of force fields

    ORCID: 0000-0002-6095-6704

  • Lorenzo D’Amore

    Researcher

    Postdoctoral Fellow, Janssen R&D, Spain

    Workflow development, benchmarks for industry partners

    ORCID: 0000-0003-2245-1956

  • Marcus Wieder

    Senior Machine Learning Engineer

    Joint OpenFF / ASAP

    Leading the development of a differentiable physical modeling pipeline

    ORCID: 0000-0003-2631-8415

  • Matt Thompson

    Senior Research Software Engineer

    OpenFF software development and deployment, Interchange lead

    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

    Project Scientist, University of California, Irvine

    Quantum chemistry dataset generation, force field fitting and troubleshooting

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

  • Simon Boothroyd

    Science Lead

    Software architecture, automated benchmarking and parameterization of force fields against experimental physical properties, data selection, OpenFF Evaluator

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

  • Tobias Hüfner

    Researcher

    Postdoctoral Fellow

    Automated chemical perception and parameter sampling, small molecule crystal structure simulations

    ORCID: 0000-0003-1457-3603

  • 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

  • Liangyue Willa Wang

    Researcher

    Graduate student

    Electrostatics models, polarizable force fields

    ORCID: 0009-0008-5366-5942

  • Yuanqing Wang

    Co-Investigator

    Independent Fellow

    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