ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The energetics of the α-chymotrypsin charge triad, taking into account the interaction energies of the components of the charge relay system and its surrounding environment, have been calculated. These results are compared with corresponding ab-initio MO energies and thermodynamic values as taken from the literature. The following conclusions can be drawn from this analysis. The ab-initio and interaction calculations yield results which are in good agreement, suggesting that the latter, while computationally easy for implementations, is reliably good for the study of large systems such as enzymes. The theoretical prediction for the most stable state of the charge relay system depends upon the model assumed for the environment. In keeping with available crystallographic data, and thereby allowing for partial hydration of the serine residue, the zwitter ionic state is found to be the most stable.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560200737
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