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Technical aspects of quantum chemical modeling of enzymatic reactions : the case of phosphotriesterase
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- Chen, Shilu (author)
- KTH,Teoretisk kemi
-
- Fang, Wei-Hai (author)
- Beijing Normal Univ, Coll Chem
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- Himo, Fahmi (author)
- KTH,Teoretisk kemi
- (creator_code:org_t)
- 2008-03-07
- 2008
- English.
- In: Theoretical Chemistry accounts. - : Springer Science and Business Media LLC. - 1432-881X .- 1432-2234. ; 120:4-6, s. 515-522
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- SOLUBLE EPOXIDE HYDROLASE; REACTION-MECHANISM; BACTERIAL PHOSPHOTRIESTERASE; RIBONUCLEOTIDE REDUCTASE; PSEUDOMONAS-DIMINUTA; METHYL TRANSFER; WARFARE AGENTS; ACTIVE-SITE; DENSITY; ENZYMES
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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