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Volumn 108, Issue 46, 2004, Pages 10376-10379

Calculation of the ionization potentials of the DNA bases in aqueous medium

Author keywords

[No Author keywords available]

Indexed keywords

GAS PHASE; NUCLEOTIDES; PARENTHESES; VERTICAL IONIZATION;

EID: 9944265840     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046660y     Document Type: Article
Times cited : (110)

References (29)
  • 5
    • 0037461647 scopus 로고    scopus 로고
    • Close, D. M. J. Phys. Chem. B 2003, 107, 864-867. There is a typo in Table 2 of this reference where the vertical IP for 5-MeC with a methyl group on Nl. The IP is listed as 8.39 eV. The correct value is 8.26 eV.
    • (2003) J. Phys. Chem. B , vol.107 , pp. 864-867
    • Close, D.M.1
  • 14
    • 0001498454 scopus 로고    scopus 로고
    • In a paper by Wetmore, S. D.; Boyd, R. J.; Eriksoon, L. A. (Chem. Phys. Lett. 2000, 322, 129.) one reads, "It should be noted that although model systems were implemented for the nucleotides, where the sugar group was replaced with hydrogens, then use of large models is not expected to alter the results. In fact, replacing the hydrogens at N l in uracil by a methyl group is found to increase the EA by 0.016 eV. The IP's are expected to change even less with a similar substitution."
    • (2000) Chem. Phys. Lett. , vol.322 , pp. 129
    • Wetmore, S.D.1    Boyd, R.J.2    Eriksoon, L.A.3
  • 17
    • 0037187138 scopus 로고    scopus 로고
    • The vertical EA's of the bases cannot be appropriately corrected for ZPE's since they are not in their relaxed states as anion radicals
    • Li, X.; Cai, Z.; Sevilla, M. D. say "the vertical EA's of the bases cannot be appropriately corrected for ZPE's since they are not in their relaxed states as anion radicals" (J. Phys. Chem A 2002 106, 1596). Sevilla also says (private correspondence) the same should apply to IPs. While a ZPE correction to a vertical state does seem to be in the right direction, it does not provide a full correction.
    • (2002) J. Phys. Chem A , vol.106 , pp. 1596
    • Li, X.1    Cai, Z.2    Sevilla, M.D.3
  • 23
    • 2942560274 scopus 로고    scopus 로고
    • Kanvah and Schuster (J. Am. Chem. Soc. 2004, 126, 7341) have recently questioned whether 5-MeC substituted in DNA can affect radical cation hopping through DNA. Their measurements indicate that the answer may be no. The markers in their experiments are strand cleavage at G sites. Oxidation of 5-MeC provides a stable allyl radical that would not lead to a strand break, so it is not clear how these results test the hypothesis that 5-MeC is a locus of oxidative damage in DNA.
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 7341
    • Kanvah1    Schuster2
  • 26
    • 0009034911 scopus 로고
    • Reviews of the X-ray crystallographic structures of the nucleic acid bases have led to the conclusion that "The similarity between the dimensions of the standard residues and the average dimensions observed in the crystal structures suggest that the assumption of exact base planarity is justified" (Taylor, R.; Kennard, O. J. Am. Chem. Soc. 1982, 104, 3209). Widely used empirical force fields such as AMBER and CHARMM also assume planar and rather rigid amino groups. New parametrization of the Cornell force field allows for partial sp3 hybridization of the amino nitrogen ( Rajacek, F.; Kubar, T.; Hobza, P. J. Comput. Chem. 2003, 24, 1891.).
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 3209
    • Taylor, R.1    Kennard, O.2
  • 27
    • 0142219440 scopus 로고    scopus 로고
    • Reviews of the X-ray crystallographic structures of the nucleic acid bases have led to the conclusion that "The similarity between the dimensions of the standard residues and the average dimensions observed in the crystal structures suggest that the assumption of exact base planarity is justified" (Taylor, R.; Kennard, O. J. Am. Chem. Soc. 1982, 104, 3209). Widely used empirical force fields such as AMBER and CHARMM also assume planar and rather rigid amino groups. New parametrization of the Cornell force field allows for partial sp3 hybridization of the amino nitrogen ( Rajacek, F.; Kubar, T.; Hobza, P. J. Comput. Chem. 2003, 24, 1891.).
    • (2003) J. Comput. Chem. , vol.24 , pp. 1891
    • Rajacek, F.1    Kubar, T.2    Hobza, P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.