Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2659-2670

  Wang, Bo ^a   Li, Liwei ^a   Hurley, Thomas D ^a   Meroueh, Samy O ^a  

^a INDIANA UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; DISSOCIATION; ELECTROSTATICS; ENTROPY; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; POINT CONTACTS; PROTEINS;

CONFIGURATIONAL ENTROPY; ELECTROSTATIC COMPONENTS; FREE-ENERGY CALCULATIONS; ISOTHERMAL TITRATION CALORIMETRY; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND INTERACTIONS; PROTEIN-LIGAND STRUCTURES;

FREE ENERGY;

LIGAND; PROTEIN; PROTEOME;

ANIMAL; ARTICLE; BINDING SITE; CALORIMETRY; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG DEVELOPMENT; DRUG POTENTIATION; HUMAN; KINETICS; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN DATABASE; THERMODYNAMICS;

ANIMALS; BINDING SITES; CALORIMETRY; DATABASES, PROTEIN; DRUG DISCOVERY; HUMANS; KINETICS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; PROTEOME; SMALL MOLECULE LIBRARIES; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 84887117107     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400312v     Document Type: Article

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