Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution

Journal of Physical Chemistry B

Volumn 109, Issue 19, 2005, Pages 9810-9817

  Gregersen, Brent A ^a   Khandogin, Jana ^a   Thiel, Walter ^b   York, Darrin M ^a  

^a University of Minnesota   (United States)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB REPULSION; POTENTIAL ENERGY SURFACES (PES); SOLVATION; TRANSFER REACTIONS;

CATALYSIS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ENZYMES; ESTERIFICATION; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS; SULFUR;

MOLECULAR DYNAMICS;

ESTER; RIBOSE; RNA; SOLVENT;

ALGORITHM; ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ENERGY TRANSFER; KINETICS; PHOSPHORYLATION; PHYSICAL CHEMISTRY; SOLUTION AND SOLUBILITY;

ALGORITHMS; CATALYSIS; CHEMISTRY, PHYSICAL; ENERGY TRANSFER; ESTERS; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; PHOSPHORYLATION; PHYSICOCHEMICAL PHENOMENA; RIBOSE; RNA; SOLUTIONS; SOLVENTS;

EID: 19944382179     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0440611     Document Type: Article

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