eprintid: 1385031
rev_number: 30
eprint_status: archive
userid: 608
dir: disk0/01/38/50/31
datestamp: 2013-02-09 02:57:12
lastmod: 2021-12-19 00:11:48
status_changed: 2013-02-09 02:57:12
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Mantz, YA
creators_name: Gervasio, FL
creators_name: Laino, T
creators_name: Parrinello, M
title: Solvent effects on charge spatial extent in DNA and implications for transfer.
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F56
note: © 2007 The American Physical Society
abstract: To clarify the role played by water in facilitating long-range DNA charge transport, carefully designed, state-of-the-art, self-interaction corrected density-functional quantum mechanical and molecular mechanical (SIC-QM/MM) simulations are performed for the first time on two ionized adenine:thymine bridge models in explicit water solvent at finite temperature. For random solvent configurations, the charge is partially delocalized. However, a charge localization on different, well-separated adenines can be induced and is correlated with a restructuring of their first solvation shells. Thus, the importance of water in the mechanism of long-range charge transport is explicitly demonstrated, and the microscopic conditions for a charge localization are revealed.
date: 2007-08-02
official_url: http://dx.doi.org/10.1103/PhysRevLett.99.058104
vfaculties: VMPS
oa_status: green
language: eng
primo: open
primo_central: open_green
article_type_text: Journal Article, Research Support, U.S. Gov't, Non-P.H.S.
verified: verified_manual
elements_source: PubMed
elements_id: 850364
doi: 10.1103/PhysRevLett.99.058104
lyricists_name: Gervasio, Francesco Luigi
lyricists_id: FLGER36
full_text_status: public
publication: Physical Review Letters
volume: 99
number: 5
article_number: 058104
pagerange: -
event_location: US
issn: 0031-9007
citation:        Mantz, YA;    Gervasio, FL;    Laino, T;    Parrinello, M;      (2007)    Solvent effects on charge spatial extent in DNA and implications for transfer.                   Physical Review Letters , 99  (5)    , Article 058104.  10.1103/PhysRevLett.99.058104 <https://doi.org/10.1103/PhysRevLett.99.058104>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1385031/1/1385031.pdf