Polarizable Multiscale Dynamics for probing solvent and complex environments

Daniele Loco (1, 2) , Jean-Philip Piquemal (2)

1 Qubit Pharmaceuticals
2 LCT - Laboratoire de chimie théorique

Computational modelling approaches have been developed in the last decades to account for environment effects that can remarkably affect the spectroscopic features of organic dyes. With modern computing power, complex systems can be handled through hybrid QM/MM (Quantum Mechanics/Molecular Mechanics) simulations, which are nowadays commonly used to assist experiments in many different fields. We present here some of the latest advances made in our laboratory to develop and apply a Polarizable Embedding QM/MM based molecular dynamics methodology, and discussing applications where it is found useful. Then we report on the spectroscopic study of a ligand protein complex system, together with our perspective on the modelling of reactions in extreme conditions, illustrating our recent study on thermal Diels-Alder.

Mots clés: Diels-Alder Reaction; Extreme conditions; QM/MM; Polarizable embedding; Polarizable embedding multiscale model; Polarizable AMOEBA force field; Polarizable force fields; Spectroscopy

Domaines: Chimie théorique et/ou physique

Daniele Loco, Jean-Philip Piquemal. Polarizable Multiscale Dynamics for probing solvent and complex environments. Stefano Crespi; Stefano Protti. Photochemistry, 50, Royal Society of Chemistry, pp.382-398, 2022, 978-1-83916-768-3. ⟨10.1039/9781839167676-00386⟩. ⟨hal-03698342⟩