Multiscale molecular modelling : Applications to chemical reactivity and transport across cell membranes

Multiscale molecular modelling : Applications to chemical reactivity and transport across cell membranes, Baptiste Leforestier

A short overview of recent molecular modelling activities in the DCM-SITh team will be presented. Our efforts have lately focused on the elucidation of the reaction mechanism of a cycloaddition between ketenes and aziridines catalyzed by lithium salts in collaboration with the SeRCO group. The intrinsically strong solvation effects make it a challenging system to model accurately, requiring the use of varied methods and softwares across the calculation clusters. Then, some early results concerning a Pd-catalysed cyclisation reaction will also be shown as well as a molecular mechanics study aiming to rationalize the relative permeability of fluorescent cyclopeptides across cell membranes.