Theoretical Modeling of Enzyme Catalytic Power: Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase
A comparative theoretical study of a bimolecular reaction in aqueous solution and catalyzed
by the enzyme catechol O-methyltransferase (COMT) has been carried out by a combination
of two hybrid QM/MM techniques: statistical simulation methods and internal energy
minimizations. In contrast to previous studies by other workers, we have located and
characterized transition structures for the reaction in the enzyme active site, in water and in a
vacuum, and our potential of mean force calculations are based upon reaction coordinates …
by the enzyme catechol O-methyltransferase (COMT) has been carried out by a combination
of two hybrid QM/MM techniques: statistical simulation methods and internal energy
minimizations. In contrast to previous studies by other workers, we have located and
characterized transition structures for the reaction in the enzyme active site, in water and in a
vacuum, and our potential of mean force calculations are based upon reaction coordinates …
[引用][C] Theoretical modelling of enzyme catalytic power: Analysis of" cratic" and electrostatic factors in catechol O-methyl transferase
Theoretical modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors
in catechol O-methyl transferase — the University of Bath's research portal … Theoretical
modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol
O-methyl transferase …
in catechol O-methyl transferase — the University of Bath's research portal … Theoretical
modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol
O-methyl transferase …