Simon Boothroyd

Scientific Consulting Group — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

18h-index1.2kcitations98works1.82yr avg
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Research Topics

Protein Structure and Dynamics(22), Machine Learning in Materials Science(19), Photonic and Optical Devices(16), Photorefractive and Nonlinear Optics(16), Advanced Fiber Laser Technologies(15)

Publications98 total

A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules
Journal of Chemical Theory and Computation·2025Open Access
A graph neural network charge model targeting accurate electrostatic properties of organic molecules
2025· 1 citedOpen Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
The Journal of Physical Chemistry B·2024· 9 citedOpen Access
STORMM: Structure and topology replica molecular mechanics for chemical simulations
The Journal of Chemical Physics·2024Open Access
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
2024· 1 citedOpen Access
STORMM: Structure and TOpology Replica Molecular Mechanics for chemical simulations
2024Open 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
Tuning Potential Functions to Host–Guest Binding Data
Journal of Chemical Theory and Computation·2023· 9 citedOpen Access
Tuning Potential Functions to Host–Guest Binding Data
2023Open Access
Tuning Potential Functions to Host–Guest Binding Data
2023· 1 citedOpen Access
Author response for "A transferable double exponential potential for condensed phase simulations of small molecules"
2023
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
A transferable double exponential potential for condensed phase simulations of small molecules
2023· 4 citedOpen Access
Development and benchmarking of an open, self-consistent force field for proteins and small molecules from the open force field initiative
Biophysical Journal·2023· 1 citedOpen Access
Fast, conformation-independent charges with graph convolutional networks
Biophysical Journal·2023Open Access
Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field
2023· 21 citedOpen Access
A transferable double exponential potential for condensed phase simulations of small molecules
Digital Discovery·2023· 14 citedOpen Access
Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field
2022· 9 citedOpen Access
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
Journal of Chemical Information and Modeling·2022· 55 citedOpen Access
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Frequent Co-authors

David L. Mobley(20), John D. Chodera(17), Lee‐Ping Wang(16), Michael R. Shirts(15), Jeffrey Wagner(12), Trevor Gokey(11), J. Chrostowski(10), Hyesu Jang(9), Michael K. Gilson(9), Christopher I. Bayly(9), Pavan Kumar Behara(8), Joshua T. Horton(8), Daniel J. Cole(8), Owen Madin(7), David Dotson(7), Jamshed Anwar(6), Caitlin C. Bannan(5), Victoria T. Lim(5), Xavier Lucas(5), David F. Hahn(4)