Simon Boothroyd

7PUBLICATIONS
17CO-AUTHORS
Computational chemistryTheoretical quantum chemistryAutomated software engineeringBiomolecular modelling and designComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (7)

|Apr 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.

|Nov 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.

Charlie Adams, Joshua T Horton, Lily Wang

|Jul 15, 2024
STORMM: Structure and topology replica molecular mechanics for chemical simulations.

David S Cerutti, Rafal Wiewiora, Simon Boothroyd

|Dec 26, 2023
Tuning Potential Functions to Host-Guest Binding Data.

Jeffry Setiadi, Simon Boothroyd, David R Slochower

|Nov 28, 2023
A transferable double exponential potential for condensed phase simulations of small molecules.

Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara

|May 04, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation.

Simon Boothroyd, Lee-Ping Wang, David L Mobley

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Frequent Collaborators

3 joint publications

John D Chodera

3 joint publications

Michael R Shirts

3 joint publications

David L Mobley

2 joint publications

Lee-Ping Wang