Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

  Hu, Hao ^a   Lu, Zhenyu ^a   Parks, Jerry M ^a   Burger, Steven K ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; FREE ENERGY; MOLECULAR MECHANICS; OPTIMIZATION; QUANTUM THEORY; SAMPLING;

FREE-ENERGY PATH; QUANTUM MECHANICAL (QM) SUBSYSTEMS; REACTION ENERGETICS; SOLUTION-PHASE REACTIONS;

ENZYME ACTIVITY;

ENZYME;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; EQUIPMENT DESIGN; INSTRUMENTATION; METHODOLOGY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTROSTATICS; ENZYMES; EQUIPMENT DESIGN; MODELS, MOLECULAR; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS;

EID: 38349143673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2816557     Document Type: Article

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