Sökning: onr:"swepub:oai:DiVA.org:kth-9748" >
Technical aspects o...
-
Chen, ShiluKTH,Teoretisk kemi
(författare)
Technical aspects of quantum chemical modeling of enzymatic reactions : the case of phosphotriesterase
- Artikel/kapitelEngelska2008
Förlag, utgivningsår, omfång ...
-
2008-03-07
-
Springer Science and Business Media LLC,2008
-
printrdacarrier
Nummerbeteckningar
-
LIBRIS-ID:oai:DiVA.org:kth-9748
-
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9748URI
-
https://doi.org/10.1007/s00214-008-0430-yDOI
Kompletterande språkuppgifter
-
Språk:engelska
-
Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
-
Ämneskategori:ref swepub-contenttype
-
Ämneskategori:art swepub-publicationtype
Anmärkningar
-
QC 20100714
-
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.
Ämnesord och genrebeteckningar
-
NATURVETENSKAP Kemi hsv//swe
-
NATURAL SCIENCES Chemical Sciences hsv//eng
-
SOLUBLE EPOXIDE HYDROLASE; REACTION-MECHANISM; BACTERIAL PHOSPHOTRIESTERASE; RIBONUCLEOTIDE REDUCTASE; PSEUDOMONAS-DIMINUTA; METHYL TRANSFER; WARFARE AGENTS; ACTIVE-SITE; DENSITY; ENZYMES
-
Chemistry
-
Kemi
Biuppslag (personer, institutioner, konferenser, titlar ...)
-
Fang, Wei-HaiBeijing Normal Univ, Coll Chem
(författare)
-
Himo, FahmiKTH,Teoretisk kemi(Swepub:kth)u1hl0yc6
(författare)
-
KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
-
Ingår i:Theoretical Chemistry accounts: Springer Science and Business Media LLC120:4-6, s. 515-5221432-881X1432-2234
Internetlänk
Hitta via bibliotek
Till lärosätets databas