Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O -methyltransferase

Journal of Chemical Physics

Volumn 124, Issue 17, 2006, Pages

  Rod, Thomas H ^a,b   Rydberg, Patrik ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

^b Atomistix A/S   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; DEGREES OF FREEDOM (MECHANICS); ENZYME KINETICS; MATHEMATICAL MODELS; ORGANIC SOLVENTS;

CATECHOL O -METHYLTRANSFERASE; ENZYME CATALYSIS; INTERMOLECULAR POTENTIAL MODEL;

FREE ENERGY;

CATECHOL METHYLTRANSFERASE; SOLVENT;

ARTICLE; CATALYSIS; CHEMISTRY; METHYLATION; QUANTUM THEORY; THEORETICAL MODEL; THERMODYNAMICS;

CATALYSIS; CATECHOL O-METHYLTRANSFERASE; METHYLATION; MODELS, THEORETICAL; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS;

EID: 34547926027     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2186635     Document Type: Article

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