Probing interaction requirements in PTP1B inhibitors: A comparative molecular dynamics study

Journal of Chemical Information and Modeling

Volumn 50, Issue 6, 2010, Pages 1147-1158

  Kumar, Rajendra ^a   Shinde, Ranajit Nivrutti ^a   Ajay, Dara ^a   Sobhia, M Elizabeth ^a  

^a NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CRYSTAL STRUCTURE; ELECTROSTATICS; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

ALLOSTERIC INHIBITOR; BINDING FREE ENERGY; ENERGY COMPONENTS; GENERALIZED BORN SURFACE AREAS (GBSA); POISSON BOLTZMANN SURFACE AREAS (PBSA); PROBING INTERACTIONS; PROTEIN-TYROSINE PHOSPHATASE 1B; VAN DER WAALS INTERACTIONS;

BINDING ENERGY;

ENZYME INHIBITOR; LIGAND; PROTEIN TYROSINE PHOSPHATASE 1B;

AMINO ACID SEQUENCE; ARTICLE; CHEMISTRY; COMPARATIVE STUDY; DRUG ANTAGONISM; ENZYME STABILITY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

AMINO ACID SEQUENCE; ENZYME INHIBITORS; ENZYME STABILITY; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1; THERMODYNAMICS;

EID: 77954052098     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900484g     Document Type: Article

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