Studies of the mechanism of selectivity of protein tyrosine phosphatase 1B (PTP1B) bidentate inhibitors using molecular dynamics simulations and free energy calculations

Journal of Chemical Information and Modeling

Volumn 48, Issue 10, 2008, Pages 2030-2041

  Fang, Lei ^a   Zhang, Huai ^a   Cui, Wei ^a   Ji, Mingjun ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PHOSPHATASES;

BINDING AFFINITIES; BINDING FREE ENERGY; BINDING POTENTIAL; CALCULATION RESULTS; ENERGY DECOMPOSITION ANALYSIS; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-TYROSINE PHOSPHATASE 1B;

FREE ENERGY;

ENZYME INHIBITOR; NON RECEPTOR PROTEIN TYROSINE PHOSPHATASE 2; PROTEIN TYROSINE PHOSPHATASE 1B; PROTEIN TYROSINE PHOSPHATASE SHP 2; PTPN2 PROTEIN, HUMAN; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; ENERGY TRANSFER; PROTEIN CONFORMATION; REGRESSION ANALYSIS; STRUCTURE ACTIVITY RELATION;

COMPUTER SIMULATION; ENERGY TRANSFER; ENZYME INHIBITORS; LEAST-SQUARES ANALYSIS; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 11; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 2; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 56449094179     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800104s     Document Type: Article

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