Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models

Journal of Computational Chemistry

Volumn 35, Issue 17, 2014, Pages 1302-1316

  Wong, Kin Yiu ^a   Xu, Yuqing ^a   York, Darrin M ^b  

^a HONG KONG BAPTIST UNIVERSITY   (Hong Kong)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

ab initio; anharmonicity; Bigeleisen equation; biocatalysis; equilibrium isotope effects; kinetic isotope effects; path integral; quantum tunneling; RNA; transphosphorylation

Indexed keywords

CARRIER MOBILITY; CATALYSIS; CHEMICAL BONDS; CHEMICAL MODIFICATION; ELECTRON TUNNELING; ENZYMES; ISOTOPES; KINETICS; PROBES; QUANTUM CHEMISTRY; RNA;

AB INITIO; ANHARMONICITIES; BIGELEISEN EQUATION; BIOCATALYSIS; ISOTOPE EFFECT; KINETIC ISOTOPE EFFECTS; PATH INTEGRAL; QUANTUM TUNNELING; TRANSPHOSPHORYLATION;

CALCULATIONS;

ISOTOPE; RIBOZYME; RNA;

CHEMICAL STRUCTURE; CHEMISTRY; KINETICS; MOLECULAR DYNAMICS; PHOSPHORYLATION; QUANTUM THEORY; THERMODYNAMICS;

ISOTOPES; KINETICS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PHOSPHORYLATION; QUANTUM THEORY; RNA; RNA, CATALYTIC; THERMODYNAMICS;

EID: 84901636384     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23628     Document Type: Article

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