QM−FE and Molecular Dynamics Calculations on Catechol O-Methyltransferase: Free Energy of Activation in the Enzyme and in Aqueous Solution and Regioselectivity of the Enzyme-Catalyzed Reaction
- 1 March 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 122 (11) , 2586-2596
- https://doi.org/10.1021/ja992218v
Abstract
No abstract availableThis publication has 38 references indexed in Scilit:
- A semiempirical study on inhibition of catechol O-methyltransferase by substituted catecholsJournal of Computer-Aided Molecular Design, 1998
- Ground State Conformations and Entropic and Enthalpic Factors in the Efficiency of Intramolecular and Enzymatic Reactions. 1. Cyclic Anhydride Formation by Substituted Glutarates, Succinate, and 3,6-Endoxo-Δ4-tetrahydrophthalate Monophenyl EstersJournal of the American Chemical Society, 1996
- A quantitative structure-activity relationship for the eye irritation potential of neutral organic chemicalsToxicology Letters, 1995
- Crystal structure of catechol O-methyltransferaseNature, 1994
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- Dimer vs. polymer liquid crystals: alkyl chain flexibility via deuterium NMRJournal of the American Chemical Society, 1985
- Methylase models: studies on general-base vs. nucleophilic catalysis in the intramolecular alkylation of phenolsJournal of the American Chemical Society, 1982
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981
- .alpha.-Deuterium isotope effects and transition-state structure in an intramolecular model system for methyl-transfer enzymesJournal of the American Chemical Society, 1979
- .alpha.-Deuterium and carbon-13 isotope effects for methyl transfer catalyzed by catechol O-methyltransferase. SN2-like transition stateJournal of the American Chemical Society, 1979