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Journal article

A multi-scale method for the calculation of charge transfer rates through the Pi-stack of DNA: application to DNA dynamics.

Abstract:

We describe an ultra-fast, multi-scale method for calculating charge transfer rates through the pi-stack of DNA using a simple charge hopping model in conjunction with the Marcus equation. The calculation of the parameters required as input to the Marcus equation, such as the electronic coupling and the driving force, are calculated with a combination of quantum mechanical methods and conformations sampled from classical molecular dynamics (MD) simulations. The resulting set of time dependent...

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Publication status:
Published

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Publisher copy:
10.1039/b719619a

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical chemistry chemical physics : PCCP More from this journal
Volume:
10
Issue:
35
Pages:
5436-5444
Publication date:
2008-09-01
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Language:
English
Keywords:
Pubs id:
pubs:34370
UUID:
uuid:c7a82b7f-a6a9-4f7f-9cd3-a5e9b606f9c8
Local pid:
pubs:34370
Source identifiers:
34370
Deposit date:
2012-12-19

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