Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase
2008 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 120, no 4-6, 515-522 p.Article in journal (Refereed) Published
Quantum chemical methods are today a powerful tool in the study of enzymatic reaction mechanisms. In this paper we evaluate the adequacy of some of the technical approximations frequently used in the modeling of enzyme reactions with high level methods. These include the choice of basis set for geometry optimizations and energy evaluation, the choice of dielectric constant to model the enzyme surrounding, and the effects of locking the centers of truncation. As a test case, we choose the phosphotriesterase enzyme, which is a binuclear zinc enzyme that catalyzes the hydrolysis of organophosphate triesters.
Place, publisher, year, edition, pages
2008. Vol. 120, no 4-6, 515-522 p.
SOLUBLE EPOXIDE HYDROLASE; REACTION-MECHANISM; BACTERIAL PHOSPHOTRIESTERASE; RIBONUCLEOTIDE REDUCTASE; PSEUDOMONAS-DIMINUTA; METHYL TRANSFER; WARFARE AGENTS; ACTIVE-SITE; DENSITY; ENZYMES
IdentifiersURN: urn:nbn:se:kth:diva-9748DOI: 10.1007/s00214-008-0430-yISI: 000256765900022ScopusID: 2-s2.0-45449084623OAI: oai:DiVA.org:kth-9748DiVA: diva2:127409
QC 201007142008-12-052008-12-052010-07-14Bibliographically approved