Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation

Journal of Computational Chemistry

Volumn 26, Issue 6, 2005, Pages 561-568

  Cummins, Peter L ^a   Gready, Jill E ^a  

^a Biology and Environment   (Australia)

Author keywords

Coupling parameter; Enzyme mechanism; Hybrid QM MM; Hydride ion transfer; Linear response approximation; Protonation free energy; Thermodynamic integration

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; ENZYMES; FREE ENERGY; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; SUBSTRATES;

COUPLING PARAMETERS; ENZYME MECHANISMS; HYBRID QM/MM; HYDRIDE-ION TRANSFER; LINEAR RESPONSE APPROXIMATION; PROTONATION FREE ENERGY; THERMODYNAMIC INTEGRATION;

REACTION KINETICS;

DIHYDROFOLATE REDUCTASE;

ALGORITHM; ARTICLE; BINDING SITE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ENZYMOLOGY; ESCHERICHIA COLI; KINETICS; METABOLISM; THERMODYNAMICS;

ALGORITHMS; BINDING SITES; CATALYSIS; COMPUTER SIMULATION; ESCHERICHIA COLI; KINETICS; MODELS, CHEMICAL; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS;

EID: 16244365531     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20192     Document Type: Article

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