Change search
ReferencesLink to record
Permanent link

Direct link
Quantum chemical modeling of enzyme active sites and reaction mechanisms
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2006 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 116, no 03-jan, 232-240 p.Article in journal (Refereed) Published
Abstract [en]

Density functional methods, in particular the B3LYP functional, together with the explosive enhancement of computational power, have in the last 5 years or so made it possible to model enzyme active sites and reaction mechanisms in a quite realistic way. Many mechanistic problems have indeed been addressed and solved. This review gives a brief account of the methods and models used to study enzyme active sites and their reaction mechanisms using quantum chemical methods. Examples are given from our recent work in this field. Future perspectives of the field are discussed.

Place, publisher, year, edition, pages
2006. Vol. 116, no 03-jan, 232-240 p.
Keyword [en]
density-functional thermochemistry, glycine n-methyltransferase, glyoxalase-i, catalytic mechanism, exchange, energetics
URN: urn:nbn:se:kth:diva-15935DOI: 10.1007/s00214-005-0012-1ISI: 000239958600020ScopusID: 2-s2.0-33748263628OAI: diva2:333977
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Himo, Fahmi
By organisation
Theoretical Chemistry
In the same journal
Theoretical Chemistry accounts

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link