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Elise Dumont




The ease of formation and structural outcome of some complex DNA lesions formed upon oxidative damage are the main topics of investigation of Elise Dumont. She advantageously relies on hybrid QM/MM-MD method (Car-Parrinello) that provide a most realistic description of a strongly heterogeneous macromolecule  [1]. Her study also provides in turn minimal requirements to be fulfilled by a static approach [2] : this opens the door to a static-DFT, same-footing screening to account for selectivy trends infered experimentally [2] 






[1] "Insights into the formation of oxidative intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations.", J. Garrec, C. Patel, U. Rothlisberger and E. Dumont, JACS accepted 2012.

[2] "Improved DFT description of intrastrand cross-link formation by inclusion of London dispersion corrections." C. Dupont, C. Patel and E. Dumont, J. Phys. Chem. B, in press doi.