Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes

Journal of Chemical Physics

Volumn 120, Issue 17, 2004, Pages 8039-8052

  Xie, Li ^a   Liu, Haiyan ^a   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

BOND BREAKING; ELASTIC BAND METHOD; ENZYMATIC REACTIONS; INTER ATOMIC DISTANCES;

ALGORITHMS; CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; QUANTUM THEORY; REACTION KINETICS;

ENZYMES;

BETA LACTAMASE; ENZYME;

ALGORITHM; ARTICLE; BINDING SITE; BIOPHYSICS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHODOLOGY; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THERMODYNAMICS;

ALGORITHMS; BETA-LACTAMASES; BINDING SITES; BIOPHYSICS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ENZYMES; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; THERMODYNAMICS;

EID: 2442573648     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1691404     Document Type: Article

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