Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 697-706

  Liu, Haiyan ^a,b   Lu, Zhenyu ^b   Cisneros, G Andrés ^b   Yang, Weitao ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MINIMUM ENERGY PATHS; MOLECULAR MECHANICAL (MM) METHODS; POTENTIAL ENERGY SURFACES; REACTION COORDINATE DRIVING METHOD (RCDM);

COMPUTATIONAL METHODS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ENZYMES; INTERFACES (MATERIALS); ITERATIVE METHODS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OPTIMIZATION; SURFACE CHEMISTRY;

QUANTUM THEORY;

ENZYME;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; ENZYME ACTIVATION; MECHANICS; QUANTUM THEORY;

ALGORITHMS; COMPUTER SIMULATION; ENERGY TRANSFER; ENZYME ACTIVATION; ENZYMES; MECHANICS; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 3242703331     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1759318     Document Type: Article

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