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 photoswhitch, which may have applications in oxygen-independent photodynamic therapy or photo-immunotherapy. This new methodology opens an expansive timescale in the study of photochemical processes in biological environments.