Photoisomerization of DiD: Molecular Dynamics Calculations Reveal the Influence of Tail Lengths
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73604138" target="_blank" >RIV/61989592:15310/20:73604138 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b10322" target="_blank" >https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b10322</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.9b10322" target="_blank" >10.1021/acs.jpcc.9b10322</a>
Alternative languages
Result language
angličtina
Original language name
Photoisomerization of DiD: Molecular Dynamics Calculations Reveal the Influence of Tail Lengths
Original language description
The photoisomerization scheme of the cyanine-based 1,1'-dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine (DiD) probe was investigated by means of molecular modeling techniques, accounting for differences between the potential energy surfaces in the ground and excited states. Starting from the trans conformation, the photoisomerization path to the cis conformation and its dependence on the acyl tail lengths of the probe were evaluated. Moreover, the ground-state conformational distribution was investigated and suitable topologies were built for the ground- and excited-state molecular dynamics (MD) calculations. A protocol for simulations in solvents and in liquid-disordered lipid bilayers was worked out. In a kinetic analysis, the decay of the excited singlet (S1) state via radiative and nonradiative decays and via dihedral twisting is discussed. The twisting of one of the dihedral angles in the S1 state is found to be faster than the direct decay rate, which explains the relatively low fluorescence quantum yield of the compound. The molecular dynamics simulations show that in lipid bilayers, the DiD probe with methyl groups as acyl tails from the headgroup brings the highest level of photoisomerization, while a compound with acyl tails of 18 carbon atoms does not isomerize at all.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
124
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
5829-5837
UT code for WoS article
000526394800037
EID of the result in the Scopus database
2-s2.0-85082395022