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.
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
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
Christopher Iacovella
Software Scientist, Science Team
Bioinformatics Software Engineer
OpenFF force field parameterization, ML force field software development and parameterization, Organometallics, Molecular simulation
ORCID: 0000-0003-0557-0427
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
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
Finlay Clark
Researcher
Postdoctoral Researcher
QM-trained non-bonded functional forms
ORCID: 0000-0003-0474-5475
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
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
Jasmin Güven
Researcher
Postdoctoral Researcher
Transition metal modelling and metal parameterisation in MD
ORCID: 0000-0003-1555-0075
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
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
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