An Energetically Favorable Ligand Entrance Gate of a Multidrug Transporter Revealed by Partial Nudged Elastic Band Simulations.

Xing, Juan; Mei, Hu; Huang, ShuHeng; Zhang, Duo; Pan, XianChao.

Afiliação

Xing J; Key Laboratory of Biorheological Science and Technology (Ministry of Education), College of Bioengineering, Chongqing University, Chongqing 400045, China.
Mei H; Department of Pathophysiology, College of Basic Medical Science, Southwest Medical University, Luzhou, Sichuan 646000, China.
Huang S; Key Laboratory of Biorheological Science and Technology (Ministry of Education), College of Bioengineering, Chongqing University, Chongqing 400045, China.
Zhang D; Key Laboratory of Biorheological Science and Technology (Ministry of Education), College of Bioengineering, Chongqing University, Chongqing 400045, China.
Pan X; Key Laboratory of Biorheological Science and Technology (Ministry of Education), College of Bioengineering, Chongqing University, Chongqing 400045, China.

Comput Struct Biotechnol J ; 17: 319-323, 2019.

Article em En | MEDLINE | ID: mdl-30899446

Palavras-chave

ABC, ATP-Binding cassette; Access pathway; Entrance gate; MD, Molecular dynamics; MDR, Multidrug resistance; Multidrug resistance; P-glycoprotein; P-gp, P-Glycoprotein; PNEB, Partial nudged elastic band; Partial nudged elastic band; QSAR, Quantitative structure-activity relationship; RMSDs, Root-mean-square deviations; TMDs, Transmembrane domains

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article