Laboratoires.Ecoles, Collège et Formation doctorales
Stratégie. Séminaires, colloques. Sciences et société
Réseaux et pôles d'excellence. Investissements d'avenir (Labex)
Journée Utilisateurs GRICAD 2021
Multiscale molecular modelling : Applications to chemical reactivity and transport across cell membranes [Nov. 30, 2021]
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.
Updated on:Dec. 13, 2021, 9:23 a.m.
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