NORA: Non-adiabatic dynamics with force-field based Representation. Application to photoisomerization in biomimetic photoswitches. †

Abstract

Based on the JOYCE quantum-derived force field for specific electronic states, we propose a non-adiabatic dynamic procedure named NORA, to study the photochemical evolution of different chromophores at the cost of classical molecular dynamics simulations. Notably, we present its application to the E/Z photoisomerization of a biomimetic cyclocurcumin-based photoswitch which may have applications in oxygen-independent photodynamic therapy or photo-immunotherapy. This new methodology allows to reach extended timescales in the study of photochemical processes in biological environments.