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Volumn 43, Issue 5, 2004, Pages 624-627

Environmental Fluctuations Facilitate Electron-Hole Transfer from Guanine to Adenine in DNA φ Stacks

Author keywords

Charge transfer; DNA; Electron holes; Quantum mechanical calculations

Indexed keywords

CHARGE TRANSFER; FREE RADICALS; IONS; POSITIVE IONS; REACTION KINETICS; THERMODYNAMICS; WATER;

EID: 1042288479     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200352824     Document Type: Article
Times cited : (122)

References (44)
  • 5
    • 0033119286 scopus 로고    scopus 로고
    • B. Giese, S. Wessely, M. Spormann, U. Lindemann, E. Meggers, M. E. Michel-Beyerle, Angew. Chem. 1999, 111, 1050; Angew. Chem. Int. Ed. 1999, 38, 996.
    • (1999) Angew. Chem. Int. Ed. , vol.38 , pp. 996
  • 31
    • 1042306974 scopus 로고    scopus 로고
    • note
    • MD simulations were performed with the AMBER 6 program[30] and the force field of Cornell et al.,[31] following a standard protocol.[32] In line with that protocol, the dielectric constante ε = 1 was used. Because of the small number of ions compared to water molecules and their very long residence time (0.1-1 ns) around DNA, long simulation times (of the order of 10 ns) are essential for a statistically meaningful representation of ion distributions.[33]
  • 36
    • 1042295274 scopus 로고    scopus 로고
    • note
    • + ions and 3936 water molecules) as point charges with values according to the force field;[31] the effective dielectric constant of the medium was chosen to be 2, which corresponds to fast electronic polarization[36]
  • 40
    • 1042295268 scopus 로고    scopus 로고
    • note
    • + considerably higher (1.4 and 1.2 eV, respectively) and cannot serve as hole acceptors in DNA.
  • 41
    • 1042283697 scopus 로고    scopus 로고
    • note
    • 12.
  • 42
    • 1042295272 scopus 로고    scopus 로고
    • note
    • Pertinent CT time scales can be illustrated by rates for hole transfer in DNA. DNA hairpins linked by stilbene dicarboxamide imply characteristic times ranging from 30 ps to 5 ns for bridges of 1 to 3 AT base pairs.[12] Similar estimates from 10 to 200 ps were received for hole transfer from an acridine derivative as chromophore to 7-deazaguanine as acceptor, separated by one and two intermediate AT pairs.[40] Direct fluorescence probing of the dynamics of water around DNA with femtosecond resolution yielded mean residence times and reorientation times of water molecules at 3-6 ps.[14] MD simulations identified three characteristic time scales (120 ps, 280 ps, and 960 ps) for the dynamics of sodium ions near DNA.[13]


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.