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Numerical studies of the membrane fluorescent dyes dynamics in ground and excited states
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SYSNO ASEP 0346415 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Numerical studies of the membrane fluorescent dyes dynamics in ground and excited states Author(s) Barucha-Kraszewska, Justyna (UFCH-W)
Kraszewski, S. (FR)
Jurkiewicz, Piotr (UFCH-W) RID, ORCID
Ramseyer, Ch. (FR)
Hof, Martin (UFCH-W) RID, ORCIDSource Title Biochimica Et Biophysica Acta-Biomembranes. - : Elsevier - ISSN 0005-2736
Roč. 1798, č. 9 (2010), s. 1724-1734Number of pages 11 s. Language eng - English Country NL - Netherlands Keywords molecular dynamics ; fluorescent probe ; membrane Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC06063 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/08/0114 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000280752100010 DOI 10.1016/j.bbamem.2010.05.020 Annotation Fluorescence methods are widely used in studies of biological and model membranes. The dynamics of membrane fluorescent markers in their ground and excited electronic states and correlations with their molecular surrounding within the fully hydrated phospholipid bilayer are still not well understood. In the present work, Quantum Mechanical (QM) calculations and Molecular Dynamics (MD) simulations are used to characterize location and interactions of two membrane polarity probes (Prodan; 6-propionyl-2-dimethylaminonaphthalene and its derivative Laurdan; 2-dimethylamino-6-lauroylnaphthalene) with the dioleoylphosphatidylcholine (DOPC) lipid bilayer model. MD simulations with fluorophores in ground and excited states are found to be a useful tool to analyze the fluorescent dye dynamics and their immediate vicinity. The results of QM calculations and MD simulations are in excellent agreement with available experimental data. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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