Elise Dumont
I am an expert in Computational Chemistry and Biochemistry, using methods ranging from quantum mechanics (mainly DFT) to classical mechanics. I also combine them using multiscale QM/MM approaches. My simulations notably serve as a computational microscope to propose photo- and oxidatively-induced mechanistic pathways causing DNA lesions/damage. I also became interested in predicting the structure of damaged oligonucleotides, which are extremely challenging to obtain by NMR or X-ray. More recently, I also became interested in supramolecular chemistry targetting biomolecules, where my simulations probe structures and free energies.
Abstracts this author is presenting:
