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Volumn 45, Issue 34, 2006, Pages 5606-5609

Double proton coupled charge transfer in DNA

Author keywords

Density functional calculations; DNA damage; Electron transfer; Molecular dynamics; Nucleobases

Indexed keywords

DENSITY FUNCTIONAL CALCULATIONS; DNA DAMAGE; ELECTRON TRANSFER; NUCLEOBASES;

EID: 33748578676     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200602106     Document Type: Article
Times cited : (52)

References (60)
  • 1
    • 33748577072 scopus 로고    scopus 로고
    • Long-Range Charge Transfer in DNA I-II
    • (Ed.: G. B. Schuster), Springer, Heidelberg
    • "Long-Range Charge Transfer in DNA I-II": Topics in Current Chemistry, Vol. 236-237 (Ed.: G. B. Schuster), Springer, Heidelberg, 2004.
    • (2004) Topics in Current Chemistry, Vol. 236-237 , vol.236-237
  • 25
    • 33748533342 scopus 로고    scopus 로고
    • see reference [13]
    • When the number of A:T bridging bases exceeds four, the distance dependence of charge-transfer efficiency changes from an exponential-decay regime to a very slowly decreasing linear regime. This change was interpreted by the onset of a different mechanism, namely an a-hopping mechanism. In this regime the adenine are oxidized and act as charge carriers (see reference [13].
  • 27
    • 0034596796 scopus 로고    scopus 로고
    • Angew. Chem. Int. Ed. 2000, 39, 3490-3491.
    • (2000) Angew. Chem. Int. Ed. , vol.39 , pp. 3490-3491
  • 29
    • 0346158946 scopus 로고    scopus 로고
    • Angew. Chem. Int. Ed. 2003, 42, 5896-5900.
    • (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 5896-5900
  • 45
    • 33748549160 scopus 로고    scopus 로고
    • note
    • [56] the kohn-sham valence orbitals were expanded in a plane wave basis set with an energy cutoff of 70 ry.
  • 48
    • 33748565483 scopus 로고    scopus 로고
    • note
    • By using α = 0.8 and β = 0.5, we are able to reproduce both a situation in which the hole is delocalized on two stacked guanines when the distance is 3.5 Å and one where the hole is localized when the distance is 9 Å. Similar results were obtained for a stacked benzene couple.
  • 58
    • 3042634734 scopus 로고    scopus 로고
    • Copyright IBM Corp 1990-2001, Copyright MPI fuer Festkoerperforschung, Stuttgart
    • CPMD V3.5, Copyright IBM Corp 1990-2001, Copyright MPI fuer Festkoerperforschung, Stuttgart, 1997-2001.
    • (1997) CPMD V3.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.