Dynamic Coupling of Tyrosine 185 with the Bacteriorhodopsin Photocycle, as Revealed by Chemical Shifts, Assisted AF-QM/MM Calculations and Molecular Dynamic Simulations.

Chen, Sijin; Ding, Xiaoyan; Sun, Chao; Watts, Anthony; He, Xiao; Zhao, Xin

Chen, Sijin; Ding, Xiaoyan; Sun, Chao; Watts, Anthony; He, Xiao; Zhao, Xin.

Afiliação

Chen S; School of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.
Ding X; School of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.
Sun C; Department of Biochemistry, University of Oxford, South Park Road, Oxford OX1 3QU, UK.
Watts A; School of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.
He X; Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Zhao X; Department of Biochemistry, University of Oxford, South Park Road, Oxford OX1 3QU, UK.

Int J Mol Sci ; 22(24)2021 Dec 18.

Article em En | MEDLINE | ID: mdl-34948384

Assuntos

Bacteriorodopsinas/química; Halobacterium salinarum/química; Sítios de Ligação; Ligação de Hidrogênio; Luz; Simulação de Dinâmica Molecular; Conformação Proteica; Teoria Quântica; Retinaldeído/química; Tirosina/química

Palavras-chave

AF-QM/MM calculations and MD simulations; Tyrosine 185; bacteriorhodopsin; photo-intermediate and photocycle; retinal chromophore

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Bacteriorodopsinas / Halobacterium salinarum Idioma: En Revista: Int J Mol Sci Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China

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