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Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane

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dc.abstract.enThe photoisomerization of chromophores embedded in biological environments is of high importance for biomedical applications, but it is still challenging to define the photoisomerization mechanism both experimentally and computationally. We present here a computational study of the azobenzene molecule embedded in a DPPC lipid membrane, and assess the photoisomerization mechanism by means of the quantum mechanics/molecular mechanics surface hopping (QM/MM-SH) method. We observe that while the trans-to-cis isomerization is a slow process governed by a torsional mechanism due to the strong interaction with the environment, the cis-to-trans mechanism is completed in sub-ps time scale and is governed by a pedal-like mechanism in which both weaker interactions with the environment and a different geometry of the potential energy surface play a key role.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorOsella, Silvio
dc.contributor.authorKnippenberg, Stefan
dc.contributor.authorPersico, Maurizio
dc.contributor.authorGranucci, Giovanni
dc.date.accessioned2024-01-24T22:14:21Z
dc.date.available2024-01-24T22:14:21Z
dc.date.issued2023
dc.description.financeŚrodki finansowe przyznane na realizację projektu w zakresie badań naukowych lub prac rozwojowych
dc.description.number11
dc.description.volume11
dc.identifier.doi10.1039/D2TB02767D
dc.identifier.issn2050-7518
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/105391
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2023/TB/D2TB02767D
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Materials Chemistry B
dc.relation.pages2518-2529
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleDual photoisomerization mechanism of azobenzene embedded in a lipid membrane
dc.typeJournalArticle
dspace.entity.typePublication