Work

NORA: non-adiabatic dynamics with force-field based representation. Application to photoisomerization in biomimetic photoswitches

Year: 2025

Type: article

Abstract: Based on the JOYCE quantum-derived force field parameterized 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. The present novel methodology opens the possibility to sample extensive timescale in the study of photochemical processes in biological environments.

Source: Chemical Communications

Authors: Raúl Losantos, Giacomo Prampolini, Antonio Monari

Institutions: Centre National de la Recherche Scientifique, Universidad de La Rioja, Université Paris Cité, Interfaces Traitements Organisation et Dynamique des Systèmes, Institute for the Chemistry of OrganoMetallic Compounds

Language: English

Topic: Photochromic and Fluorescence Chemistry

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Funders: Laboratoire d'Excellence SEAM, Agence Nationale de la Recherche, Grand Équipement National De Calcul Intensif, Universidad de La Rioja

Awards: G1420269888, G1552659817, G3543459289, G3577243300, G359915608, G400559815, G4656594441, G5665028823, G63545582, Machine learning powered non adiabatic dynamics in complex systems Multiscale modeling of nucleosomal DNA lesions, Université de Paris

OpenAlex ID: W4415665036

FWCI: 0.417

Cites: 36

Cited by: 2

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