Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations

Journal of Physical Chemistry B

Volumn 109, Issue 1, 2005, Pages 536-556

  Gregersen, Brent A ^a   York, Darrin M ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC INTERACTIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL (QM/MM) SIMULATIONS; REACTION PATHS; VARIATIONAL ELECTROSTATIC PROJECTION (VEP);

CATALYSIS; COMPUTER SIMULATION; ELECTROSTATICS; MACROMOLECULES; MOLECULAR DYNAMICS; QUANTUM THEORY; RATE CONSTANTS; RNA;

ENZYMES;

SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; MACROMOLECULE; QUANTUM THEORY; STATIC ELECTRICITY;

COMPUTER SIMULATION; ELECTROSTATICS; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY;

EID: 12344250915     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0469968     Document Type: Article

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