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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)

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|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

2 joint publications

Joshua T Horton

2 joint publications

Pavan Kumar Behara

2 joint publications

Daniel J Cole

1 joint publications

Owen C Madin

1 joint publications

David R Slochower

1 joint publications

Michael K Gilson

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

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