Water Sites, Networks, and Free Energies with Grand Canonical Monte Carlo

Journal of the American Chemical Society

Volumn 137, Issue 47, 2015, Pages 14930-14943

  Ross, Gregory A ^a   Bodnarchuk, Michael S ^b   Essex, Jonathan W ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; BINS; BIOCHEMISTRY; COMPLEX NETWORKS; COMPLEXATION; DRUG DELIVERY; FREE ENERGY; HYDROGEN BONDS; INTELLIGENT SYSTEMS; MOLECULES; PROTEINS; THERMODYNAMIC PROPERTIES;

GRAND CANONICAL MONTE CARLO; GRAND CANONICAL MONTE CARLO SIMULATION; HYDRATION FREE ENERGIES; HYDROGEN BONDING NETWORK; PROTEIN-BINDING SITES; PROTEIN-LIGAND COMPLEXES; RATIONAL DRUG DESIGNS; THERMODYNAMIC INTEGRATION;

MONTE CARLO METHODS;

WATER;

ARTICLE; BINDING AFFINITY; BINDING SITE; CANONICAL ANALYSIS; CONTROLLED STUDY; ENERGY; HYDRATION; MONTE CARLO METHOD; PROTEIN BINDING; SIMULATION; CHEMISTRY;

MONTE CARLO METHOD; WATER;

EID: 84948694462     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b07940     Document Type: Article

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