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Volumn 4, Issue 13, 2006, Pages 2507-2517

Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

ANTICANCER COMPOUNDS; ANTICANCER DRUG-DNA INTERACTIONS; CELLULAR RESPONSE; DNA DUPLEXES;

EID: 33745478907     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/b604263p     Document Type: Article
Times cited : (81)

References (109)
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    • ed. S. Yip, Springer, Netherlands
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    • Magistrato, A.1    Carloni, P.2
  • 77
    • 0032580979 scopus 로고    scopus 로고
    • DNA structural parameters were calculated with the program Curves
    • A. Gelasco S. J. Lippard Biochemistry 1998 37 9230 9239
    • (1998) Biochemistry , vol.37 , pp. 9230-9239
    • Gelasco, A.1    Lippard, S.J.2
  • 82
  • 85
    • 0036570002 scopus 로고    scopus 로고
    • This angle refers to the angle between the normal vectors onto the mean plane of the base pair under consideration These structural changes are clearly limited by the time scale of our simulation (only a few ps). At the present we can perform an analysis of local parameters of the platinated moiety, while longer scale molecular dynamics simulations are required in order to have converged global parameters
    • S. Komeda M. Lutz A. L. Spek Y. Yamanaka T. Sato M. Chikuma J. Reedijk J. Am. Chem. Soc. 2002 124 4738 4746
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 4738-4746
    • Komeda, S.1    Lutz, M.2    Spek, A.L.3    Yamanaka, Y.4    Sato, T.5    Chikuma, M.6    Reedijk, J.7
  • 89
    • 33745473488 scopus 로고    scopus 로고
    • K. Spiegel, A. Magistrato, P. Maurer, P. Ruggerone, U. Rothlisberger, P. Carloni, J. Reedijk and M. L. Klein, to be published
    • K. Spiegel, A. Magistrato, P. Maurer, P. Ruggerone, U. Rothlisberger, P. Carloni, J. Reedijk and M. L. Klein, to be published
  • 103
    • 0028085388 scopus 로고
    • # = Σ〈f(r)〉Δr where 〈f(r)〉 is the average force at step r, and Δr is the increment of the reaction coordinate. See:
    • M. A. Warpehoski D. E. Harper J. Am. Chem. Soc. 1994 116 7573 7580
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 7573-7580
    • Warpehoski, M.A.1    Harper, D.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.