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Volumn 113, Issue 43, 2009, Pages 11888-11897

Binding of organometallic ruthenium(II) anticancer compounds to nucleobases: A computational study

Author keywords

[No Author keywords available]

Indexed keywords

AMINO GROUP; ANTICANCER COMPOUNDS; AQUA LIGANDS; COMPUTATIONAL STUDIES; DOUBLE STRANDED DNA; ETHYLENE DIAMINE; GASPHASE; LEAVING GROUPS; LIGAND EXCHANGE REACTIONS; NUCLEOBASES; NUCLEOPHILIC CENTERS; REACTION PATHWAYS; RECOGNITION PATTERNS; THERMALLY STABLE; TRANSITION STATE;

EID: 70350398134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903237w     Document Type: Article
Times cited : (36)

References (53)
  • 27
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    • Habtemariam, A.; Sadler, P. J., 2005-GB3242, 2006018649, 20050819, 2006
    • Habtemariam, A.; Sadler, P. J., 2005-GB3242, 2006018649, 20050819, 2006.
  • 36
    • 33845883717 scopus 로고    scopus 로고
    • ADF 2004.01; Vrije Universiteit: Amsterdam, The Netherlands
    • ADF 2004.01; SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, 2004; http://www.scm.com.
    • (2004) SCM, Theoretical Chemistry
  • 40
    • 70350407376 scopus 로고    scopus 로고
    • CPMD, Copyright IBM Corp 1990-2006; Copyright MPI für Festkörperforschung Stuttgart 1997-2001
    • CPMD, Copyright IBM Corp 1990-2006; Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
  • 42
    • 70350419437 scopus 로고    scopus 로고
    • Except noted otherwise all pseudopotentials were the ones provided in the PP-library of CPMD
    • Except noted otherwise all pseudopotentials were the ones provided in the PP-library of CPMD (www.cpmd.org).
  • 46
    • 36148951675 scopus 로고    scopus 로고
    • From enzymatic catalysis to anticancer drugs: QM/MM. car-parrinello simulations of biological systems
    • Naidoo, K. J., Brady, J., Field, M., Gao, J., Hann, M., Eds.; Royal Society of Chemistry; Cambridge, U.K., Special Vol. WATOC 2005
    • Colombo, M. C.; Gossens, C.; Tavernelli, I.; Rothlisberger, U. From Enzymatic Catalysis to Anticancer Drugs: QM/MM. Car-Parrinello Simulations of Biological Systems. In Modelling Molecular Structure and Reactivity in Biological Systems; Naidoo, K. J., Brady, J., Field, M., Gao, J., Hann, M., Eds.; Royal Society of Chemistry; Cambridge, U.K., 2006; Special Vol. WATOC 2005, pp 85.100.
    • (2006) Modelling Molecular Structure and Reactivity in Biological Systems , pp. 85-100
    • Colombo, M.C.1    Gossens, C.2    Tavernelli, I.3    Rothlisberger, U.4
  • 50
    • 70350395014 scopus 로고    scopus 로고
    • This distance is 0.4 Å shorter than in the TS (Figure 5) but allowed the reaction to occur spontaneously within the time scale of our simulation. Longer constrained distances did not yield a reaction on a picosecond timescale (e.g., 2.95 Å at 310-500 K during 2.7 ps), while shorter distances caused the aqua ligand to detach rapidly
    • This distance is 0.4 Å shorter than in the TS (Figure 5) but allowed the reaction to occur spontaneously within the time scale of our simulation. Longer constrained distances did not yield a reaction on a picosecond timescale (e.g., 2.95 Å at 310-500 K during 2.7 ps), while shorter distances caused the aqua ligand to detach rapidly.


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