I am a computational chemist, working mainly on the reactivity of CO2-based enzymes involved in photosynthesis as well as on drug discovery applied to DNA targets.
I am a computational chemist, with experience ranging from reactivity in chemistry and biochemistry to drug discovery. Above all, I believe in the predictive power of computational tools and like to work on applied problems in collaboration with experimentalists, aiming to use numerical studies before bench work. I am currently working on enzymes involved in the CO2 capture during the second step of photosynthesis, as well as on drug design applied to non-conventional DNA targets.
Previous work focused on the study of (1) mechanisms in organic chemistry, rationalisation of experimental results and the prediction of new reactions, (2) design of new protein inhibitors and development of new algorithms to improve high-throughput virtual screening, and (3) enzymatic reactivity in non-aqueous media.
Protein Preferential Solvation in Water:Glycerol Mixtures
Journal of Physical Chemistry B, Vol. 124 (2020), pp 1424-1437.
Nicolas Chéron, Margaux Naepels, Eva Pluharová, Damien Laage
OpenGrowth: An Automated and Rational Algorithm for Finding New Protein Ligands
Journal of Medicinal Chemistry, Vol. 59 (2016), pp 4171-4188 (Special Issue: Computational Methods for Medicinal Chemistry).
Nicolas Chéron, Naveen Jasty, Eugene Shakhnovich
Challenging 50 years of established views on Ugi reaction: a theoretical approach
The Journal of Organic Chemistry, Vol. 77 (2012), pp 1361-1366.
Nicolas Chéron, Romain Ramozzi, Laurent El Kaïm, Laurence Grimaud, Paul Fleurat-Lessard