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Digitale Medien

Electronic aspects of enzymatic catalysisWork supported in part by CNPq and FINEP (Brazilian Government Agencies). (1982)

Ferreira, Ricardo ; Gomes, Marcelo A. F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 537-545

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Enzymes are large aperiodic structures and this hinders both ab initio molecular orbital and Bloch-type band theory of calculations. A frontier orbital perturbation theory of catalysis is applied to enzymes. Reasons are given for proposing that the induced-fit conformational changes, essential to enzymatic catalysis, leads to an increase in the electronic eigenvalue density at the active site, enhancing the necessary catalytic orbital perturbation.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560220306

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