Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods

Journal of Chemical Physics

Volumn 122, Issue 11, 2005, Pages

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

^a DUKE UNIVERSITY   (United States)

^b Science and Technology of China   (China)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ISOMERIZATION; ITERATIVE METHODS; MOLECULAR DYNAMICS; OPTIMIZATION; REACTION KINETICS;

ELASTIC BAND (NEB); MOLECULAR MECHANICS; OXALOCROTONATE TAUTOMERASE; REACTION PATHS;

QUANTUM THEORY;

ENZYME; MULTIENZYME COMPLEX;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; MECHANICS; PROTEIN BINDING; QUANTUM THEORY;

BINDING SITES; COMPUTER SIMULATION; ENZYMES; KINETICS; MECHANICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MULTIENZYME COMPLEXES; PROTEIN BINDING; QUANTUM THEORY;

EID: 18644375413     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1860560     Document Type: Article

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