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

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

Nelson, Lauren; Bariami, Sofia; Ringrose, Chris; Horton, Joshua T; Kurdekar, Vadiraj; Mey, Antonia S J S; Michel, Julien; Cole, Daniel J.

Afiliação

Nelson L; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.
Bariami S; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom.
Ringrose C; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.
Horton JT; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.
Kurdekar V; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.
Mey ASJS; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom.
Michel J; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom.
Cole DJ; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.

J Chem Inf Model ; 61(5): 2124-2130, 2021 05 24.

Article em En | MEDLINE | ID: mdl-33886305

Assuntos

Simulação de Dinâmica Molecular; Entropia; Ligantes; Reprodutibilidade dos Testes; Termodinâmica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Reino Unido

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