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11 results in Authors: Joshua Horton

Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

Version 1 posted 11 October 2019

477

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Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Version 1 posted 21 December 2021

457

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Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

435

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

Pavan Kumar Behara, Hyesu Jang, Joshua Horton, Trevor Gokey, David Dotson, Simon Boothroyd, Christopher Bayly, Daniel Cole, Lee-Ping Wang, David Mobley

Version 2 posted 26 February 2024

312

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Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,085

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Theoretical and Computational Chemistry

Working Paper

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole

Version 2 posted 23 May 2022

1,011

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Theoretical and Computational Chemistry

Working Paper

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

Version 1 posted 09 September 2022

534

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Citations

Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

888

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Theoretical and Computational Chemistry

Working Paper

Collaborative assessment of molecular geometries and energies from the Open Force Field

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Version 1 posted 04 November 2022

441

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Physical Chemistry

Working Paper

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

Version 1 posted 03 February 2021

465

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11 results in Joshua Horton in Authors: Joshua Horton

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

A transferable double exponential potential for condensed phase simulations of small molecules

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Collaborative assessment of molecular geometries and energies from the Open Force Field

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

11 results in Authors: Joshua Horton