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Quantum chemical modeling of enzymatic reactions: The case of decarboxylation
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
2011 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 07, no 05, 1494-1501 p.Article in journal (Refereed) Published
Abstract [en]

We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

Place, publisher, year, edition, pages
2011. Vol. 07, no 05, 1494-1501 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-43041DOI: 10.1021/ct200031tISI: 000290293000027OAI: oai:DiVA.org:su-43041DiVA: diva2:353215
Funder
Swedish Research Council
Available from: 2010-09-24 Created: 2010-09-24 Last updated: 2017-12-12Bibliographically approved

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