Document Detail

Recent progress in biological charge transfer: Theory and simulation.
MedLine Citation:
PMID:  22395149     Owner:  NLM     Status:  Publisher    
In this contribution, we discuss three recent developments in atomistic biological charge transfer theory. First, in the context of Marcus' classical theory of charge transfer, key quantities of the theory such as driving forces and reorganization enthalpies are now accessible by thermodynamic integration schemes within standard molecular dynamics simulations at high accuracy. Second, direct simulations of charge transfer enable the computation of fast charge transfer reaction rates without having to resort to Marcus' theory. Finally, exploring the electronic structure beyond that of hitherto presumed centers of localization helps to identify new stepping stones of charge transfer reactions. This article is part of a Special Issue entitled: 17th European Bioenergetics Conference (EBEC 2012).
Thorsten Koslowski; Fabian Burggraf; Sebastian Krapf; Thomas Steinbrecher; Christian Wittekindt
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-28
Journal Detail:
Title:  Biochimica et biophysica acta     Volume:  -     ISSN:  0006-3002     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-3-7     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0217513     Medline TA:  Biochim Biophys Acta     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012. Published by Elsevier B.V.
Institut für Physikalische Chemie, Universität Freiburg, Albertstraße 23a, D-79104 Freiburg im Breisgau, Germany.
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