Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00366585" target="_blank" >RIV/61388963:_____/11:00366585 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/11:00366585
Result on the web
<a href="http://dx.doi.org/10.1021/jp205966b" target="_blank" >http://dx.doi.org/10.1021/jp205966b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp205966b" target="_blank" >10.1021/jp205966b</a>

Result language
angličtina
Original language name
Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study
Original language description
Absorption and fluorescence spectra of PRODAN (6-propionyl-2-dimethylaminonaphthalene) were studied by means of the time-dependent density functional theory and the algebraic diagrammatic construction method. The influence of environment, a phosphatidylcholine lipid bilayer and water, was taken into account employing a combination of quantum chemical calculations with empirical force-field molecular dynamics simulations. Additionally, experimental absorption and emission spectra of PRODAN were measuredin cyclohexane, water, and lipid vesicles. Both planar and twisted configurations of the first excited state of PRODAN were taken into account. The twisted structure is stabilized in both water and a lipid bilayer, and should be considered as an emittingstate in polar environments. Orientation of the excited dye in the lipid bilayer significantly depends on configuration.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/IAA400400810" target="_blank" >IAA400400810: Efficient methods for ab-initio non-adiabatic molecular dynamics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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