Christopher I. Bayly

Open Source Science Project — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

38h-index34.8kcitations156works2.22yr avg
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Research Topics

Protein Structure and Dynamics(36), Computational Drug Discovery Methods(29), Spectroscopy and Quantum Chemical Studies(24), Machine Learning in Materials Science(24), Advanced Chemical Physics Studies(21)

Publications156 total

openforcefield/openff-forcefields
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters
2025Open Access
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters
2025Open Access
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters
2024Open Access
Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters
2024Open Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
The Journal of Physical Chemistry B·2024· 9 citedOpen Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
2024· 1 citedOpen Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
2024· 1 citedOpen Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
2024· 2 citedOpen Access
Orion<sup>®</sup>A Cloud‐Native Molecular Design Platform
2024· 5 citedOpen Access
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics
Journal of Chemical Theory and Computation·2024· 9 citedOpen Access
A fast, convenient, polarizable electrostatic model for molecular dynamics
2024Open Access
A fast, convenient, polarizable electrostatic model for molecular dynamics
2023Open Access
A fast, convenient, polarizable electrostatic model for molecular dynamics
2023Open Access
A fast, convenient, polarizable electrostatic model for molecular dynamics
2023Open Access
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field
Journal of Chemical Theory and Computation·2023· 167 citedOpen Access
Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field
2023· 21 citedOpen Access
Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field
2022· 9 citedOpen Access
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Frequent Co-authors

David L. Mobley(13), John D. Chodera(9), Peter A. Kollman(7), Michael R. Shirts(7), Michael K. Gilson(7), W. Cameron Black(7), Daniel J. McKay(7), M. David Percival(7), Wendy D. Cornell(6), Jean‐Pierre Falgueyret(6), Robert Zamboni(6), Piotr Cieplak(5), Araz Jakalian(5), Jean‐François Truchon(5), Caitlin C. Bannan(5), Victoria T. Lim(5), Sophie Roy(5), Donald W. Nicholson(5), Sylvie Desmarais(5), Marc Ouellet(5)