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Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study

Zdeněk Futera1, Jaroslav V Burda

  • 1Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, 223-8522, Japan.

Journal of Computational Chemistry
|May 29, 2014
PubMed

Keywords:
amberdensity functional theoryds-DNAintrastrand cross-linkpiano-stool structurequantum mechanics-molecular mechanicsruthenium(II) complexesumbrella integrationumbrella samplingweighted histogram analysis method

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