Double proton coupled charge transfer in DNA

被引：51

作者：

Gervasio, Francesco Luigi

Boero, Mauro

Parrinello, Michele

机构：

[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[2] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058576, Japan

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 34期

关键词：

density functional calculations; DNA damage; electron transfer; molecular dynamics; nucleobases;

D O I：

10.1002/anie.200602106

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) Double or nothing: Large-scale density functional calculations are used to study the formation of a large polaron on three proximal guanines (see picture). The formation was observed by step by step following of a proton-coupled charge transfer. The role played by the double proton transfer and a new and unexpected role for the tautomers of G and C were found. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：5606 / 5609

页数：4

相关论文

共 57 条

[1] Photochemical selectivity in guanine-cytosine base-pair structures [J].

Abo-Riziq, A ;

Grace, L ;

Nir, E ;

Kabelac, M ;

Hobza, P ;

de Vries, MS .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (01) :20-23

[2] Charge migration in DNA: Ion-gated transport [J].

Barnett, RN ;

Cleveland, CL ;

Joy, A ;

Landman, U ;

Schuster, GB .

SCIENCE, 2001, 294 (5542) :567-571

[3] Incoherent charge hopping and conduction in DNA and long molecular chains [J].

Bixon, M ;

Jortner, J .

CHEMICAL PHYSICS, 2005, 319 (1-3) :273-282

[4] DNA-mediated charge transport for DNA repair [J].

Boon, EM ;

Livingston, AL ;

Chmiel, NH ;

David, SS ;

Barton, JK .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2003, 100 (22) :12543-12547

[5] Fluctuation-facilitated charge migration along DNA [J].

Bruinsma, R ;

Grüner, G ;

D'Orsogna, MR ;

Rudnick, J .

PHYSICAL REVIEW LETTERS, 2000, 85 (20) :4393-4396

[6] Charge transport in DNA in solution: The role of polarons [J].

Conwell, EM .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (25) :8795-8799

[7] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[8]

Dekker C, 2001, PHYS WORLD, V14, P29

[9]

DIVENTRA M, 2004, ENCY NANOSCIENCE NAN

[10] Effects of duplex stability on charge-transfer efficiency within DNA [J].

Douki, D ;

Ravanat, JL ;

Angelov, D ;

Wagner, JR ;

Cadet, J .

LONG-RANGE CHARGE TRANSFER IN DNA I, 2004, 236 :1-25

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