Charge transfer through single- and double-strand DNAs: Simulations based on molecular dynamics and molecular orbital methods

Chemical Physics Letters

Volumn 436, Issue 1-3, 2007, Pages 244-251

  Dedachi, Ken ichi ^a   Natsume, Takayuki ^a   Nakatsu, Taisuke ^a   Tanaka, Shigenori ^b   Ishikawa, Yasuyuki ^c   Kurita, Noriyuki ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b KOBE UNIVERSITY   (Japan)

^c UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; CURRENT VOLTAGE CHARACTERISTICS; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS;

DNA STRANDS; MOLECULAR DYNAMIC SIMULATIONS; MOLECULAR ORBITAL (MO) METHODS; TRANSFER INTEGRALS;

DNA;

EID: 33846860255     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.01.045     Document Type: Article

References (20)

1. Meade T.J., and Kayyem J.F. Angew. Chem. Int. Ed. Engl. 34 (1995) 352
2. Natsume T., Dedachi K., Tanaka S., Higuchi T., and Kurita N. Chem. Phys. Lett. 408 (2005) 381
3. HyperChem 6.03, Hyper cube Inc. Florida, USA, 2000.
4. Cornell W.D., et al. J. Am. Chem. Soc. 117 (1995) 5179
5. Hawkins G.D., Cramer C.J., and Truhlar D.A. J. Phys. Chem. 100 (1996) 19824
6. TINKER 3.9, J.W.Ponder. http://dasher.wustl.edu/tinker/, 2003.
7. J.J.P. Stewart, MOPAC2000, Fujitsu, Tokyo, Japan, 1999.
8. Stewart J.J.P. J. Comp. Chem. 10 (1989) 209
9. Klamt A., and Schüürmann G. J. Chem. Soc. Perkin Trans. 2 (1993) 799
10. Cave R.J., and Newton M.D. Chem. Phys. Lett. 249 (1996) 15
11. Cave R.J., and Newton M.D. J. Chem. Phys. 106 (1997) 9213
12. Kurita N., and Kitao O. Fine Chem. 34 (2005) 7 (in Japanese)
13. Yoo K.-H., Ha D.H., Lee J.-O., Park J.W., Kim J., Kim J.J., Lee H.-Y., Kawai T., and Choi H.Y. Phys. Rev. Lett. 87 (2001) 198102
14. Dekker C., and Ratner M.A. Phys. World 14 (2001) 29
15. Bixon M., Giese B., Wessely S., Langenbacher T., Michel-Beyerle M.E., and Jortner J. Proc. Natl. Acad. Sci. USA 96 (1999) 11713
16. Adessi Ch., Walch S., and Anantram M.P. Phys. Rev. B 67 (2004) 081405
17. Mehrez H., and Anantram M.P. Phys. Rev. B 71 (2005) 115405
18. Kurita N., Danilov V.I., and Anisimov V. Chem. Phys. Lett. 404 (2005) 164
19. Voityuk A.A. Chem. Phys. Lett. 427 (2006) 177
20. Voityuk A.A., Siriwong K., and Rösch N. Phys. Chem. Chem. Phys. 3 (2001) 5421