Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes

Journal of Chemical Physics

Volumn 125, Issue 18, 2006, Pages

  Wang, Qian ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMAL MAPPING; ENZYMES; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; REACTION KINETICS;

CONFORMATIONAL SPACE; DIHYDROFOLATE REDUCTASE; GRID BASED METHODS; INTEGRAL CALCULATION;

QUANTUM THEORY;

ENZYME; HYDROGEN;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; ENERGY TRANSFER; METABOLISM; PHYSIOLOGY; QUANTUM THEORY;

COMPUTER SIMULATION; ENERGY TRANSFER; ENZYMES; HYDROGEN; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 33750995244     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2362823     Document Type: Article

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