ISSN:
0192-8651
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
We have carried out theoretical calculations to analyze molecular interactions and proton transfer mechanisms in the formate-imidazole-water system, which may be considered the simplest model of catalytic triads in serine proteases. Computations were carried out at the density functional theory level. The effect of a dielectric environment on energy surfaces is considered using a polarizable continuum model and the self-consistent reaction field approach. The role played by inertial and noninertial polarization of this environment is emphasized. Nonequilibrium solvation effects have been estimated. The results show that there are different reaction mechanisms, concerted or stepwise, that may be competitive, depending on the nature of the molecular environment. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1675-1688, 1998
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
