A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge.

Ghorbani, Mahdi; Hudson, Phillip S; Jones, Michael R; Aviat, Félix; Meana-Pañeda, Rubén; Klauda, Jeffery B; Brooks, Bernard R

Ghorbani, Mahdi; Hudson, Phillip S; Jones, Michael R; Aviat, Félix; Meana-Pañeda, Rubén; Klauda, Jeffery B; Brooks, Bernard R.

Afiliação

Ghorbani M; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA. ghorbani.mahdi73@gmail.com.
Hudson PS; Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, 20740, USA. ghorbani.mahdi73@gmail.com.
Jones MR; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
Aviat F; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
Meana-Pañeda R; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
Klauda JB; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
Brooks BR; Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, 20740, USA.

J Comput Aided Mol Des ; 35(5): 667-677, 2021 05.

Article em En | MEDLINE | ID: mdl-33939083

Assuntos

Hidrocarbonetos Aromáticos com Pontes/química; Imidazóis/química; Preparações Farmacêuticas/química; Termodinâmica; Algoritmos; Sítios de Ligação; Ligantes; Simulação de Dinâmica Molecular

Palavras-chave

Binding free energy; Molecular dynamics; Replica exchange umbrella sampling; Weighted histogram analysis

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Termodinâmica / Hidrocarbonetos Aromáticos com Pontes / Preparações Farmacêuticas / Imidazóis Tipo de estudo: Observational_studies / Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Comput Aided Mol Des Assunto da revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google