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Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Computer Science and Communication (CSC), Centres, Centre for High Performance Computing, PDC.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
epartment of Physics, Chemistry and Pharmacy, University of Southern Denmark.
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2013 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, no 36, 13590-13597 p.Article in journal (Refereed) Published
Abstract [en]

Along with the growing evidence that relates membrane abnormalities to various diseases, biological membranes have been acknowledged as targets for therapy. Any such abnormality in the membrane structure alters the membrane potential which in principle can be captured by measuring properties of specific optical probes. There exists by now many molecular probes with absorption and fluorescence properties that are sensitive to local membrane structure and to the membrane potential. To suggest new high-performance optical probes for membrane-potential imaging it is important to understand in detail the membrane-induced structural changes in the probe, the membrane association dynamics of the probe, and its membrane-specific optical properties. To contribute to this effort, we here study an optical probe, N-acetylaladanamide (NAAA), in the presence of a POPC lipid bilayer using a multiscale integrated approach to assess the probe structure, dynamics, and optical properties in its membrane-bound status and in water solvent. We find that the probe eventually assimilates into the membrane with a specific orientation where the hydrophobic part of the probe is buried inside the lipid bilayer, while the hydrophilic part is exposed to the water solvent. The computed absorption maximum is red-shifted when compared to the gas phase. The computations of the two-photon absorption and second harmonic generation cross sections of the NAAA probe in its membrane-bound state which is of its first kind in the literature suggest that this probe can be used for imaging the membrane potential using nonlinear optical microscopy.

Place, publisher, year, edition, pages
2013. Vol. 135, no 36, 13590-13597 p.
Keyword [en]
Fluorescence properties, Integrated approach, Linear and nonlinear optical properties, Membrane association, Membrane potentials, Nonlinear optical microscopy, Specific orientation, Two-photon absorptions
National Category
Theoretical Chemistry Structural Biology Bioinformatics (Computational Biology)
URN: urn:nbn:se:kth:diva-126806DOI: 10.1021/ja407326nISI: 000330163200058ScopusID: 2-s2.0-84884189570OAI: diva2:642542
Swedish e‐Science Research Center

QC 20140224

Available from: 2013-08-22 Created: 2013-08-22 Last updated: 2014-02-24Bibliographically approved

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