Change search
ReferencesLink to record
Permanent link

Direct link
Recent developments of the quantum chemical cluster approach for modeling enzyme reactions
Stockholm University, Faculty of Science, Department of Physics.
2009 (English)In: Journal of Biological Inorganic Chemistry, ISSN 0949-8257, E-ISSN 1432-1327, Vol. 14, no 5, 643-651 p.Article, review/survey (Refereed) Published
Abstract [en]

The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

Place, publisher, year, edition, pages
2009. Vol. 14, no 5, 643-651 p.
Keyword [en]
Computational chemistry, Density functional theory, Molecularmodeling, Photosynthesis
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-60050DOI: 10.1007/s00775-009-0511-yISI: 000266924400001OAI: diva2:433757
authorCount :2Available from: 2011-08-11 Created: 2011-08-08 Last updated: 2011-08-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Siegbahn, Per E. M.
By organisation
Department of Physics
In the same journal
Journal of Biological Inorganic Chemistry
Physical Sciences

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: 8 hits
ReferencesLink to record
Permanent link

Direct link