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Volumn 91, Issue 6, 2003, Pages 695-710

Quantum chemical study of the hydrogen-bonded patterns in A · T base pair of DNA: Origins of tautomeric mispairs, base flipping, and Watson-Crick ⇒ Hoogsteen conversion

Author keywords

[No Author keywords available]

Indexed keywords

DNA; GIBBS FREE ENERGY; HYDROGEN BONDS; POTENTIAL ENERGY; PROTONS;

EID: 84962415168     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10462     Document Type: Article
Times cited : (59)

References (109)
  • 1
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    • (reprinted in Ann NY Acad Sci 1995, 758, 737)
    • (a) Watson, J. D.; Crick, F. H. C. Nature 1953, 171, 737 (reprinted in Ann NY Acad Sci 1995, 758, 737).
    • (1953) Nature , vol.171 , pp. 737
    • Watson, J.D.1    Crick, F.H.C.2
  • 14
    • 0003766745 scopus 로고
    • The C(A)-H ⋯ O(T) hydrogen bond is rather weak: MacMillan: London
    • The C(A)-H ⋯ O(T) hydrogen bond is rather weak: (a) Green, R. D. Hydrogen Bonding by C-H Groups; MacMillan: London, 1974.
    • (1974) Hydrogen Bonding by C-H Groups
    • Green, R.D.1
  • 19
    • 0000080240 scopus 로고    scopus 로고
    • Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, III, H. F.; Schreiner, P. R., Eds. Wiley: Chichester
    • (d) Del Bene, J. E. In The Encyclopedia of Computational Chemistry, Vol. 2. In: Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, III, H. F.; Schreiner, P. R., Eds. Wiley: Chichester, 1998; p. 1263.
    • (1998) In The Encyclopedia of Computational Chemistry , vol.2 , pp. 1263
    • Del Bene, J.E.1
  • 21
    • 0003889315 scopus 로고    scopus 로고
    • In recent theoretical and experimental advances in hydrogen bonded clusters
    • Xantheas, S. S., Ed.; Kluwer: Dordrecht
    • (f) Del Bene, J. E In Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, NATO ASI Series C, Vol. 561, Xantheas, S. S., Ed.; Kluwer: Dordrecht, 2000; p. 309.
    • (2000) NATO ASI Series C , vol.561 , pp. 309
    • Del Bene, J.E.1
  • 73
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    • note
    • All computations were performed at the variety of computational levels using Gaussian 98 suite of packages [18]. The initial optimization was made at HF/6-31+G(d) basis set and was further refined via the single-point calculation employing the Møller-Plesset second-order perturbation theory within the frozen-core approximation (MP2/6-31+G(d)//HF/6-31+G(d)). The third optimization step consisted in using the density functional B3LYP method in conjunction with the same 6-31+G(d) basis set and applied to the minimum energy structures of particular interest. The geometries of the A · T base pair and its proton-transfer structures were fully optimized without any constraint on a possible planarity. The harmonic vibrations were also calculated to locate the minimum energy and transition structures, to analyze their vibrational spectra, and to obtain the thermodynamic quantities, as well. The harmonic frequencies and zero-point vibrational energies (ZPVE) are retained unscaled. The reported energy values are rescaled to the electronic energy E + ZPVE given in kcal/mol unless otherwise noted. Table I and Figure 3 include the energy values corresponding to all employed computational levels.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.