Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5

Journal of Molecular Modeling

Volumn 19, Issue 6, 2013, Pages 2635-2645

  Wang, Wei ^a   Cao, Xiaoning ^a   Zhu, Xiaolei ^a   Gu, Yongliang ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

2 Aminothiazole inhibitor; CDK5; MM PBSA; Molecular dynamics simulation

Indexed keywords

2 AMINOTHIAZOLE INHIBITOR; ADENOSINE TRIPHOSPHATE; CYCLIN DEPENDENT KINASE 5; CYSTEINE; THIAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CRYSTAL STRUCTURE; HYDROGEN BOND; HYDROPHOBIC INTERACTION CHROMATOGRAPHY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL;

CYCLIN-DEPENDENT KINASE 5; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; THIAZOLES;

EID: 84878754872     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1815-y     Document Type: Article

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