TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.

Bieniek, Mateusz K; Wade, Alexander D; Bhati, Agastya P; Wan, Shunzhou; Coveney, Peter V

Bieniek, Mateusz K; Wade, Alexander D; Bhati, Agastya P; Wan, Shunzhou; Coveney, Peter V.

Afiliação

Bieniek MK; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Wade AD; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.
Bhati AP; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Wan S; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Coveney PV; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.

J Chem Inf Model ; 63(3): 718-724, 2023 02 13.

Article em En | MEDLINE | ID: mdl-36719676

Assuntos

Simulação de Dinâmica Molecular; Software; Termodinâmica; Descoberta de Drogas

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Simulação de Dinâmica Molecular Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido

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