Grand canonical Monte Carlo simulations of water in protein environments

Journal of Chemical Physics

Volumn 121, Issue 13, 2004, Pages 6392-6400

  Woo, Hyung June ^a,c   Dinner, Aaron R ^a,b   Roux, Benoît ^a  

^a WEILL CORNELL MEDICAL COLLEGE   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

^c UNIVERSITY OF NEVADA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY PERTURBATION (FEP); GENERALIZED SOLVENT BOUNDARY POTENTIALS (GSBP); GRAND CANONICAL MONTE CARLO (GCMC) ALGORITHMS; POTENTIAL OF MEAN FORCE (PMF);

ALGORITHMS; APPROXIMATION THEORY; BOUNDARY CONDITIONS; COMPUTER SIMULATION; ELECTROSTATICS; FREE ENERGY; HYDRATION; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PROTEINS; RESERVOIRS (WATER); SOLVENTS; WATER;

MOLECULAR DYNAMICS;

BACTERIAL PROTEIN; POTASSIUM CHANNEL; PROKARYOTIC POTASSIUM CHANNEL; PROTEIN; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; MONTE CARLO METHOD; PROTEIN CONFORMATION; STATISTICAL MODEL; ULTRASTRUCTURE;

ALGORITHMS; BACTERIAL PROTEINS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; MONTE CARLO METHOD; POTASSIUM CHANNELS; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; WATER;

EID: 7044249333     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1784436     Document Type: Article

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