A Curvilinear-Path Umbrella Sampling Approach to Characterizing the Interactions Between Rapamycin and Three FKBP12 Variants.

Joshi, Dhananjay C; Gosse, Charlie; Huang, Shu-Yu; Lin, Jung-Hsin

Joshi, Dhananjay C; Gosse, Charlie; Huang, Shu-Yu; Lin, Jung-Hsin.

Afiliação

Joshi DC; Research Center for Applied Sciences, Academia Sinica, Taipei, Taiwan.
Gosse C; Institut de Biologie de l'Ecole Normale Supérieure, ENS, CNRS, INSERM, PSL Research University, Paris, France.
Huang SY; Research Center for Applied Sciences, Academia Sinica, Taipei, Taiwan.
Lin JH; Research Center for Applied Sciences, Academia Sinica, Taipei, Taiwan.

Front Mol Biosci ; 9: 879000, 2022.

Article em En | MEDLINE | ID: mdl-35874613

Palavras-chave

FKBP12; free energy calculation; hydrogen bond; molecular dynamics; rapamycin; umbrella sampling simulations

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Front Mol Biosci Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Taiwan

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