Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations

Journal of the American Chemical Society

Volumn 138, Issue 43, 2016, Pages 14257-14263

  Oleinikovas, Vladimiras ^a   Saladino, Giorgio ^a   Cossins, Benjamin P ^b   Gervasio, Francesco L ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UCB PHARMA   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINS; FREE ENERGY; HAMILTONIANS; MOLECULAR DYNAMICS; PROBES; PROTEINS; SITE SELECTION;

CLASSICAL MECHANISM; CONFORMATIONAL FREE ENERGY; CONFORMATIONAL SELECTION; DYNAMICAL PROPERTIES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANISM; PARALLEL TEMPERING; SIMULATION BASED APPROACHES;

BINDING SITES;

BENZENE; IMIDAZOLE; INDOLE; PYRIDINE; PYRIMIDINE; LIGAND; PROTEIN;

ALLOSTERISM; ARTICLE; BINDING SITE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CRYPTIC POCKET; PROTEIN FOLDING; PROTEIN PROTEIN INTERACTION; PROTEIN STABILITY; PROTEIN STRUCTURE; PROTEIN TARGETING; THERMODYNAMICS; CHEMISTRY; METABOLISM; MOLECULARLY TARGETED THERAPY; PROTEIN CONFORMATION;

BINDING SITES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR TARGETED THERAPY; PROTEIN CONFORMATION; PROTEINS;

EID: 84994218007     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.6b05425     Document Type: Article

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