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Theoretical model for exploration of catalytic activity of enzymes and design of new catalysts: CO 2 hydration reaction
Author(s) -
Sokalski W. Andrzej
Publication year - 1981
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.560200121
Subject(s) - multipole expansion , catalysis , chemistry , computational chemistry , molecular dynamics , quantum , transition state , combinatorial chemistry , physics , quantum mechanics , organic chemistry
The quantum chemical model for predicting the optimal molecular environment exerting the highest catalytic activity on transition complex has been proposed. It was applied for the CO 2 hydration reaction at the nonempirical LCAO MO SCF level. The possible use of the resulting optimal charge distribution of environment for design of new synthetic catalysts and explanation of the carbonic anhydrase action was discussed. In addition, a simplified approach based on the difference electrostatic molecular potentials evaluated within the many center multipole expansion is presented. It may enable us to perform corresponding estimations even by means of a programmable calculator.