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:
In a previous paper [J. Krechl and J. Kuthan, Int. J. Quantum Chem. 21, 1029 (1982)] the energetically preferred configuration of the supermolecular His 195, Arg 171, NAD+, and lactate system was approximatively calculated. In this paper the EHT, CNDO/2 and INDO methods were used for an analogous reacting complex of lactate dehydrogenase involving His 195, Arg 171, NADH, and pyruvate models. Calculated quantum chemical data for the supermolecule I - II - III - IV are discussed in relation to a possible course of the enzymatic reaction.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560240505
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