On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions

Journal of Physical Chemistry B

Volumn 109, Issue 32, 2005, Pages 15645-15650

  Klähn, Marco ^a   Braun Sand, Sonja ^a   Rosta, Edina ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY MINIMIZATION; ENZYMATIC REACTIONS; MOLECULAR MECHANICS; POTENTIAL ENERGY SURFACES;

ACTIVATION ENERGY; COMPUTER SIMULATION; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; QUANTUM THEORY;

REACTION KINETICS;

GUANOSINE TRIPHOSPHATE; RAS PROTEIN; WATER;

ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME SPECIFICITY; HYDROGEN BOND; METABOLISM; PROTEIN TERTIARY STRUCTURE; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

COMPUTATIONAL BIOLOGY; GUANOSINE TRIPHOSPHATE; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; RAS PROTEINS; SOLUTIONS; SUBSTRATE SPECIFICITY; WATER;

EID: 24344484047     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0521757     Document Type: Article

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