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NORA: non-adiabatic dynamics with force-field based representation. Application to photoisomerization in biomimetic
Raúl Losantos1,2, Giacomo Prampolini3, Antonio Monari2
1Departamento de Química, Instituto de Investigación en Química (IQUR), Universidad de La Rioja, Madre de Dios 53, 26006 Logroño, Spain.
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.
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