Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

Journal of Computational Chemistry

Volumn 23, Issue 14, 2002, Pages 1314-1322

  Titmuss, Stephen J ^a   Cummins, Peter L ^a   Rendell, Alistair P ^b   Bliznyuk, Andrey A ^b   Gready, Jill E ^a  

^a Biology and Environment   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Force fields; Hydride ion; Polarization; Protein environment; Reaction coordinate

Indexed keywords

CATALYSIS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DECOMPOSITION; ENZYMES; LIGHT POLARIZATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NUMERICAL ANALYSIS; PROTEINS;

ENZYMIC REACTIONS; LINEAR SCALING; MOLECULAR MECHANICAL METHODS; QUANTUM MECHANICAL METHODS;

QUANTUM THEORY;

8 METHYLPTERIN; 8-METHYLPTERIN; DIHYDROFOLATE REDUCTASE; PTERIN DERIVATIVE;

ARTICLE; BINDING SITE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ENZYME SPECIFICITY; KINETICS; MATHEMATICAL COMPUTING; PHYSICAL CHEMISTRY;

BINDING SITES; CATALYSIS; CHEMISTRY, PHYSICAL; KINETICS; MATHEMATICAL COMPUTING; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PTERINS; SUBSTRATE SPECIFICITY; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 0037110471     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10122     Document Type: Article

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