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Proton Transfer on the Molecular Surface of Proteins and Model Systems
University of Zürich, Switzerland.ORCID iD: 0000-0001-8696-3104
2009 (English)In: Israel Journal of Chemistry, ISSN 0021-2148, Vol. 49, no 2, 149-153 p.Article in journal (Refereed) Published
Abstract [en]

Proton transfer (PT) reactions take place oil the molecular Surface of proteins, membranes, ionic polymers, and other molecules. The rates of the reactions can be followed experimentally, while the atomistic details can be elucidated by molecular modeling. This manuscript gives a brief overview of the use of computer simulations and molecular modeling, in conjuction with experiments, to study PT reactions oil the surface of solvated molecules. An integrative approach is discussed, where molecular dynamics simulations are performed with a protein, and quantum-mechanics-based calculations are performed oil a small molecule. The simulation results allow the identification of the necessary conditions that yield PT reactions oil the molecular surface. The reactions are efficient when they involve a donor and acceptor located a few A apart and under the influence of a negative electrostatic field. In proton-pumping proteins, it is possible to identify such conditions a priori and locate proton-attracting antenna domains without the need to mutate each potential donor and acceptor. Based on density functional theory calculations, the arrangement of water molecules that interconnect the donor and acceptor moieties is suggested as the rate-limiting step for proton transfer on the molecular surface.

Place, publisher, year, edition, pages
2009. Vol. 49, no 2, 149-153 p.
National Category
Theoretical Chemistry Biophysics
Research subject
Natural Science
Identifiers
URN: urn:nbn:se:lnu:diva-14222DOI: 10.1560/IJC.49.2.149OAI: oai:DiVA.org:lnu-14222DiVA: diva2:445525
Available from: 2011-10-04 Created: 2011-09-16 Last updated: 2016-11-01Bibliographically approved

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Friedman, Ran
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CiteExportLink to record
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Citation style
  • apa
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  • de-DE
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