Charge localisation and hopping in DNA

Charge localisation and hopping in DNA

A set of full quantum and hybrid quantum mechanics/molecular mechanics simulations, performed on double-stranded DNA systems fully solvated, has provided for the first time a clear link between charge hopping and proton shift, offering a direct insight into the fundamental charge transfer process su...

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Bibliographic Details
Published in:Molecular simulation Vol. 33; no. 1-2; pp. 57 - 60
Main Authors: Boero, M., Gervasio, F. L., Parrinello, M.
Format: Journal Article
Language:English
Published: Taylor & Francis Group 01-01-2007
Subjects:
Car-Parrinello
Charge transport
DNA
Molecular dynamics
Online Access:Get full text
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Description
Summary:A set of full quantum and hybrid quantum mechanics/molecular mechanics simulations, performed on double-stranded DNA systems fully solvated, has provided for the first time a clear link between charge hopping and proton shift, offering a direct insight into the fundamental charge transfer process suggested by experiments.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020601052849