Numerical studies of the membrane fluorescent dyes dynamics in ground and excited states

0346415 - ÚFCH JH 2011 RIV NL eng J - Journal Article
Barucha-Kraszewska, Justyna - Kraszewski, S. - Jurkiewicz, Piotr - Ramseyer, Ch. - Hof, Martin
Numerical studies of the membrane fluorescent dyes dynamics in ground and excited states.
Biochimica Et Biophysica Acta-Biomembranes. Roč. 1798, č. 9 (2010), s. 1724-1734. ISSN 0005-2736. E-ISSN 1879-2642
R&D Projects: GA MŠMT(CZ) LC06063; GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40400503
Keywords : molecular dynamics * fluorescent probe * membrane
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.647, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0187452