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Title: | Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane | Authors: | Osella, Silvio Granucci, Giovanni Persico, Maurizio KNIPPENBERG, Stefan |
Issue Date: | 2023 | Publisher: | ROYAL SOC CHEMISTRY | Source: | Journal of Materials Chemistry B, 11 (11) , p. 2518 -2529 | Abstract: | The 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. | Notes: | Osella, S (corresponding author), Univ Warsaw, Ctr New Technol, Chem & Biol Syst Simulat Lab, Banacha 2C, PL-02097 Warsaw, Poland.; Osella, S (corresponding author), CALTECH, Mat & Proc Simulat Ctr, MC 139-74, Pasadena, CA 91125 USA.; Knippenberg, S (corresponding author), Hasselt Univ, Theory Lab, Agoralaan Bldg, B-3590 Diepenbeek, Belgium.; Knippenberg, S (corresponding author), Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing SQUA, 50 Ave F Roosevelt,CP 160-09, B-1050 Brussels, Belgium. s.osella@cent.uw.edu.pl; stefan.knippenberg@uhasselt.be |
Document URI: | http://hdl.handle.net/1942/39829 | ISSN: | 2050-750X | e-ISSN: | 2050-7518 | DOI: | 10.1039/d2tb02767d | ISI #: | 000940544500001 | Rights: | The Royal Society of Chemistry 2023. Open access This articel is licensed under a Creative Commons Atribtion 3.0 Unported Licence. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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