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Electronic aspects of enzymatic catalysis
Author(s) -
Ferreira Ricardo,
Gomes Marcelo A. F.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220306
Subject(s) - aperiodic graph , ab initio , catalysis , molecular orbital , perturbation theory (quantum mechanics) , chemistry , enzyme catalysis , eigenvalues and eigenvectors , computational chemistry , density functional theory , atomic orbital , perturbation (astronomy) , electronic structure , chemical physics , physics , quantum mechanics , molecule , organic chemistry , mathematics , electron , combinatorics
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.