uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Unique QM/MM potential energy surface exploration using microiterations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. (Quantum Chemistry)ORCID iD: 0000-0001-7567-8295
2011 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 111, no 13, 3339-3346 p.Article in journal (Refereed) Published
Abstract [en]

The determination and the characterization of important points of a potential energy surface can be carried out routinely using any molecular modelling software based on either a quantum mechanical (QM) or a classical (molecular mechanics, MM) description of the particle interactions. However the coupling of the QM and MM descriptions (QM/MM) gives rise to severe efficiency limitations during a geometry optimization of the whole system, especially when both subsystems are coupled electrostatically. The present work introduces two simple improvements, mainly developed in the framework of the ElectroStatic Potential Fitted (ESPF) method to ensure the uniqueness of the QM/MM potential energy surface. The first one aims to improve the approximate Hessian matrix used in the QM optimization step. The second one tries to recouple electrostatically the QM and MM subsystems when microiterations are used. These methods are tested on a very simple system (a QM water molecule in a MM water box) before to be applied to the investigation of the light absorption in the rhodopsin protein at the multireference second-order perturbation level of theory (CASPT2). This work is dedicated to the memory of Prof. B. O. Roos. He was a great support for the implementation of the QM/MM method in the Molcas package.

Place, publisher, year, edition, pages
2011. Vol. 111, no 13, 3339-3346 p.
Keyword [en]
QM/MM, microiterations, rhodopsin
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-146113DOI: 10.1002/qua.23067ISI: 000295110300016OAI: oai:DiVA.org:uu-146113DiVA: diva2:397585
Available from: 2011-02-16 Created: 2011-02-15 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Lindh, Roland

Search in DiVA

By author/editor
Lindh, Roland
By organisation
Quantum Chemistry
In the same journal
International Journal of Quantum Chemistry
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 841 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf