Horton JT - Search Results

1

An open-source molecular builder and free energy preparation workflow.

Bieniek MK, Cree B, Pirie R, Horton JT, Tatum NJ, Cole DJ. Bieniek MK, et al. Among authors: horton jt. Commun Chem. 2022;5(1):136. doi: 10.1038/s42004-022-00754-9. Epub 2022 Oct 27. Commun Chem. 2022. PMID: 36320862 Free PMC article.

2

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

Horton JT, Allen AEA, Dodda LS, Cole DJ. Horton JT, et al. J Chem Inf Model. 2019 Apr 22;59(4):1366-1381. doi: 10.1021/acs.jcim.8b00767. Epub 2019 Feb 22. J Chem Inf Model. 2019. PMID: 30742438

3

The future of force fields in computer-aided drug design.

Cole DJ, Horton JT, Nelson L, Kurdekar V. Cole DJ, et al. Among authors: horton jt. Future Med Chem. 2019 Sep;11(18):2359-2363. doi: 10.4155/fmc-2019-0196. Epub 2019 Sep 23. Future Med Chem. 2019. PMID: 31544529 Free article. No abstract available.

4

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

Horton JT, Allen AEA, Cole DJ. Horton JT, et al. Chem Commun (Camb). 2020 Jan 18;56(6):932-935. doi: 10.1039/c9cc08574b. Epub 2019 Dec 18. Chem Commun (Camb). 2020. PMID: 31850454

5

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

Nelson L, Bariami S, Ringrose C, Horton JT, Kurdekar V, Mey ASJS, Michel J, Cole DJ. Nelson L, et al. Among authors: horton jt. J Chem Inf Model. 2021 May 24;61(5):2124-2130. doi: 10.1021/acs.jcim.1c00328. Epub 2021 Apr 22. J Chem Inf Model. 2021. PMID: 33886305

6

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

Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. Yang L, et al. Among authors: horton jt. J Chem Theory Comput. 2021 Aug 10;17(8):5021-5033. doi: 10.1021/acs.jctc.1c00135. Epub 2021 Jul 15. J Chem Theory Comput. 2021. PMID: 34264669

7

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

Ringrose C, Horton JT, Wang LP, Cole DJ. Ringrose C, et al. Among authors: horton jt. Phys Chem Chem Phys. 2022 Jul 21;24(28):17014-17027. doi: 10.1039/d2cp02864f. Phys Chem Chem Phys. 2022. PMID: 35792069

8

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ. Horton JT, et al. J Chem Inf Model. 2022 Nov 28;62(22):5622-5633. doi: 10.1021/acs.jcim.2c01153. Epub 2022 Nov 9. J Chem Inf Model. 2022. PMID: 36351167 Free PMC article.

9

[No title available]

[No authors listed] [No authors listed] PMID: 36697671

10

[No title available]

[No authors listed] [No authors listed] PMID: 36783875

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