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Keywords

computational chemistry, force fields, drug design, FEP

Countries

United Kingdom

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Employment (3)

Newcastle University: Newcastle upon Tyne, Tyne and Wear, GB

2016-10-01 to 2024-09-30 | Research Associate (Chemistry)
Employment
Source: check_circle
Newcastle University via ORCID Member Portal

Newcastle University: Newcastle upon Tyne, GB

2021-12-01 to 2023-11-30 | Research associate (Chemistry)
Employment
Source: Self-asserted source
Joshua T Horton

Lancaster University: Lancaster, Lancashire, GB

2019-11-18 to 2020-11-30 | Research associate (Chemistry)
Employment
Source: Self-asserted source
Joshua T Horton

Education and qualifications (1)

Newcastle University: Newcastle upon Tyne, Tyne and Wear, GB

2016-09-23 to 2020-05-20 | PhD Computational Chemistry (Chemisty)
Qualification
Source: Self-asserted source
Joshua T Horton

Works (15)

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

Digital Discovery
2023 | Journal article
DOI: 10.1039/D3DD00070B
Contributors: Joshua T. Horton; Simon Boothroyd; Pavan Kumar Behara; David L. Mobley; Daniel J. Cole
Source: check_circle
Crossref

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

2023-01-10 | Preprint
DOI: 10.26434/chemrxiv-2022-n2z1c-v2
Contributors: Simon Boothroyd; Pavan Kumar Behara; Owen Madin; David Hahn; Hyesu Jang; Vytautas Gapsys; Jeffrey Wagner; Joshua Horton; David Dotson; Matthew Thompson et al.
Source: Self-asserted source
Joshua T Horton

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Scientific Data
2023-01-04 | Journal article
DOI: 10.1038/s41597-022-01882-6
Contributors: Peter Eastman; Pavan Kumar Behara; David L. Dotson; Raimondas Galvelis; John E. Herr; Josh T. Horton; Yuezhi Mao; John D. Chodera; Benjamin P. Pritchard; Yuanqing Wang et al.
Source: check_circle
Crossref

Exploration and validation of force field design protocols through QM-to-MM mapping

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP02864F
Contributors: Chris Ringrose; Joshua T. Horton; Lee-Ping Wang; Daniel J. Cole
Source: check_circle
Crossref

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Journal of Chemical Information and Modeling
2022-11-28 | Journal article
DOI: 10.1021/acs.jcim.2c01153
Contributors: Joshua T. Horton; Simon Boothroyd; Jeffrey Wagner; Joshua A. Mitchell; Trevor Gokey; David L. Dotson; Pavan Kumar Behara; Venkata Krishnan Ramaswamy; Mark Mackey; John D. Chodera et al.
Source: check_circle
Crossref

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Journal of Chemical Information and Modeling
2022-11-26 | Journal article
DOI: 10.1021/acs.jcim.2c01185
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Joshua T Horton; Lorenzo D'Amore; David F. Hahn; David L. Dotson; Joshua T. Horton; Jamshed Anwar; Ian Craig; Thomas Fox; Alberto Gobbi; Sirish Kaushik Lakkaraju et al.
Source: Self-asserted source
Joshua T Horton

An open-source molecular builder and free energy preparation workflow

Communications Chemistry
2022-10-27 | Journal article
DOI: 10.1038/s42004-022-00754-9
Contributors: Mateusz K. Bieniek; Ben Cree; Rachael Pirie; Joshua T. Horton; Natalie J. Tatum; Daniel J. Cole
Source: check_circle
Crossref

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<scp>ngine</scp>): Automation and interoperability among computational chemistry programs

The Journal of Chemical Physics
2021-11-28 | Journal article
DOI: 10.1063/5.0059356
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Joshua T Horton
Source: Self-asserted source
Joshua T Horton

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

Journal of Chemical Theory and Computation
2021-08-10 | Journal article | Author
DOI: 10.1021/acs.jctc.1c00135
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Contributors: Lupeng Yang; Joshua T Horton; Michael C. Payne; Thomas Penfold; Daniel Cole
Source: Self-asserted source
Joshua T Horton
grade
Preferred source (of 2)‎

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

Journal of Chemical Information and Modeling
2021-05-24 | Journal article
DOI: 10.1021/acs.jcim.1c00328
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Source: Self-asserted source
Joshua T Horton

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

2021-02-03 | Other
DOI: 10.26434/chemrxiv.13688050
Contributors: Lupeng Yang; Joshua Horton; Michael C. Payne; Thomas Penfold; Daniel Cole
Source: check_circle
Crossref

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

2021-02-03 | Other
DOI: 10.26434/chemrxiv.13688050.v1
Contributors: Lupeng Yang; Joshua Horton; Michael C. Payne; Thomas Penfold; Daniel Cole
Source: check_circle
Crossref

Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field

Chemical Communications
2020 | Journal article
DOI: 10.1039/C9CC08574B
Contributors: Joshua T. Horton; Alice E. A. Allen; Daniel J. Cole
Source: check_circle
Crossref

The future of force fields in computer-aided drug design

Future Medicinal Chemistry
2019-09-23 | Journal article
DOI: 10.4155/fmc-2019-0196
Part of ISSN: 1756-8919
Part of ISSN: 1756-8927
Source: Self-asserted source
Joshua T Horton

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

Journal of Chemical Information and Modeling
2019-04-22 | Journal article
DOI: 10.1021/acs.jcim.8b00767
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Source: Self-asserted source
Joshua T Horton

Peer review (1 review for 1 publication/grant)

Review activity for Journal of chemical information and modeling. (1)
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