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http://hdl.handle.net/1942/39829
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DC Field | Value | Language |
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dc.contributor.author | Osella, Silvio | - |
dc.contributor.author | Granucci, Giovanni | - |
dc.contributor.author | Persico, Maurizio | - |
dc.contributor.author | KNIPPENBERG, Stefan | - |
dc.date.accessioned | 2023-03-27T07:21:34Z | - |
dc.date.available | 2023-03-27T07:21:34Z | - |
dc.date.issued | 2023 | - |
dc.date.submitted | 2023-03-24T12:41:10Z | - |
dc.identifier.citation | Journal of Materials Chemistry B, 11 (11) , p. 2518 -2529 | - |
dc.identifier.uri | http://hdl.handle.net/1942/39829 | - |
dc.description.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. | - |
dc.description.sponsorship | S. O. thanks the Polish National Science Centre for funding (grant no. UMO-2018/31/D/ST4/01475 and UMO-2020-39-I-ST4- 01446). This research was carried out with the support of the Interdisciplinary Center for Mathematical and Computational Modeling at the University of Warsaw (ICM UW) under grants no. G83-28 and GB80-24. | - |
dc.language.iso | en | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.rights | The Royal Society of Chemistry 2023. Open access This articel is licensed under a Creative Commons Atribtion 3.0 Unported Licence. | - |
dc.title | Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 2529 | - |
dc.identifier.issue | 11 | - |
dc.identifier.spage | 2518 | - |
dc.identifier.volume | 11 | - |
local.format.pages | 12 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.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. | - |
dc.description.notes | s.osella@cent.uw.edu.pl; stefan.knippenberg@uhasselt.be | - |
local.publisher.place | THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1039/d2tb02767d | - |
dc.identifier.isi | 000940544500001 | - |
dc.contributor.orcid | , Stefan/0000-0002-4527-2566; PERSICO, MAURIZIO/0000-0001-6861-9289 | - |
local.provider.type | wosris | - |
local.description.affiliation | [Osella, Silvio] Univ Warsaw, Ctr New Technol, Chem & Biol Syst Simulat Lab, Banacha 2C, PL-02097 Warsaw, Poland. | - |
local.description.affiliation | [Osella, Silvio] CALTECH, Mat & Proc Simulat Ctr, MC 139-74, Pasadena, CA 91125 USA. | - |
local.description.affiliation | [Granucci, Giovanni; Persico, Maurizio] Univ Pisa, Dipartimento Chim & Chim Industriale, v Moruzzi 13, I-56124 Pisa, Italy. | - |
local.description.affiliation | [Knippenberg, Stefan] Hasselt Univ, Theory Lab, Agoralaan Bldg, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Knippenberg, Stefan] Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing SQUA, 50 Ave F Roosevelt,CP 160-09, B-1050 Brussels, Belgium. | - |
local.uhasselt.international | yes | - |
item.fullcitation | Osella, Silvio; Granucci, Giovanni; Persico, Maurizio & KNIPPENBERG, Stefan (2023) Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane. In: Journal of Materials Chemistry B, 11 (11) , p. 2518 -2529. | - |
item.accessRights | Open Access | - |
item.contributor | Osella, Silvio | - |
item.contributor | Granucci, Giovanni | - |
item.contributor | Persico, Maurizio | - |
item.contributor | KNIPPENBERG, Stefan | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 2050-750X | - |
crisitem.journal.eissn | 2050-7518 | - |
Appears in Collections: | Research publications |
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Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane.pdf | Published version | 2.54 MB | Adobe PDF | View/Open |
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