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Titolo:
A dynamic model for electron transport in DNA
Autore:
Smith, DMA; Adamowicz, L;
Indirizzi:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA Univ Arizona Tucson AZ USA 85721 Arizona, Dept Chem, Tucson, AZ 85721 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 38, volume: 105, anno: 2001,
pagine: 9345 - 9354
SICI:
1520-6106(20010927)105:38<9345:ADMFET>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THEORY; GAMMA-IRRADIATED DNA; FORCE-FIELD APPROACH; BASE-PAIRS; AB-INITIO; IONIZATION-POTENTIALS; MOLECULAR-STRUCTURE; RADIATION-DAMAGE; CHARGE-TRANSPORT; COVALENT ANION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
38
Recensione:
Indirizzi per estratti:
Indirizzo: Adamowicz, L Univ Arizona, Dept Chem, Tucson, AZ 85721 USA Univ Arizona Tucson AZ USA 85721 Chem, Tucson, AZ 85721 USA
Citazione:
D.M.A. Smith e L. Adamowicz, "A dynamic model for electron transport in DNA", J PHYS CH B, 105(38), 2001, pp. 9345-9354

Abstract

A new model for the simulation of electron transport through duplex DNA isdeveloped and applied to DNA segments of varying lengths consisting of a thymine and complementary adenine strand. The model for electron transport involves moving an excess electron from the 5' to the 3' end of the thymine strand by means of the fluctuating geometry of the thymines, using the molecular dynamics method coupled with N1-methylthymine vertical electron affinities calculated at the B3LYP/6-31+G* level of theory. The electron transport lifetimes calculated using this model follow the distance dependence of Jortner's incoherent multistep hopping theory (Jortner. J.; Bixon, M.: Langenbacher, T. Proc. Natl. Aad. Sci U.S.A. 1998. 95, 12759) and were found todecrease with temperature.

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Documento generato il 04/04/20 alle ore 19:11:27