Polarizable multiscale dynamics for probing solvent and complex environments

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 QM/MM 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.