Insight into the key interactions of bromodomain inhibitors based on molecular docking, interaction fingerprinting, molecular dynamics and binding free energy calculation

Molecular BioSystems

Volumn 11, Issue 5, 2015, Pages 1295-1304

  Ran, Ting ^a   Zhang, Zhimin ^a   Liu, Kejun ^a   Lu, Yi ^b   Li, Huifang ^c   Xu, Jinxing ^a   Xiong, Xiao ^a   Zhang, Yanmin ^a   Xu, Anyang ^a   Lu, Shuai ^a   Liu, Haichun ^a   Lu, Tao ^a   Chen, Yadong ^a  

^a CHINA PHARMACEUTICAL UNIVERSITY   (China)

^b XIAMEN UNIVERSITY   (China)

^c UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND; PROTEIN BINDING;

BINDING SITE; CHEMICAL STRUCTURE; DRUG DEVELOPMENT; DRUG EFFECTS; HUMAN; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN DOMAIN; STRUCTURE ACTIVITY RELATION;

BINDING SITES; DRUG DISCOVERY; HUMANS; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION DOMAINS AND MOTIFS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84928162427     PISSN: 1742206X     EISSN: 17422051     Source Type: Journal    
DOI: 10.1039/c4mb00723a     Document Type: Article

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