Computational Methods Used to Explore Transport Events in Biological Systems.

Pienko, Tomasz; Trylska, Joanna

Pienko, Tomasz; Trylska, Joanna.

Afiliação

Pienko T; Centre of New Technologies , University of Warsaw , S. Banacha 2c , 02-097 Warsaw , Poland.
Trylska J; Department of Drug Chemistry, Faculty of Pharmacy with the Laboratory Medicine Division , Medical University of Warsaw , S. Banacha 1a , 02-097 Warsaw , Poland.

J Chem Inf Model ; 59(5): 1772-1781, 2019 05 28.

Article em En | MEDLINE | ID: mdl-30879306

Assuntos

Proteínas de Transporte/metabolismo; Simulação de Dinâmica Molecular; Animais; Transporte Biológico; Proteínas de Transporte/química; Humanos; Permeabilidade; Termodinâmica

Palavras-chave

Alchemical free energy calculations; Brownian dynamics; Conformational dynamics; Enhanced sampling methods; Membrane channels; Molecular dynamics simulations; Substrate binding and permeation; Transport through membranes; Transporters and pumps

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas de Transporte / Simulação de Dinâmica Molecular Limite: Animals / Humans Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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