dc.contributor.author | Song, Kevin C. | |
dc.contributor.author | Livanec, Philip W. | |
dc.contributor.author | Klauda, Jeffery B. | |
dc.contributor.author | Kuczera, Krzysztof | |
dc.contributor.author | Dunn, Robert C. | |
dc.contributor.author | Im, Wonpil | |
dc.date.accessioned | 2017-04-27T19:53:39Z | |
dc.date.available | 2017-04-27T19:53:39Z | |
dc.date.issued | 2011-05-19 | |
dc.identifier.citation | Song, K. C., Livanec, P. W., Klauda, J. B., Kuczera, K., Dunn, R. C., & Im, W. (2011). Orientation of Fluorescent Lipid Analog BODIPY-PC to Probe Lipid Membrane Properties: Insights from Molecular Dynamics Simulations. The Journal of Physical Chemistry. B, 115(19), 6157–6165. http://doi.org/10.1021/jp109629v | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/23852 | |
dc.description.abstract | Single-molecule fluorescence measurements have been used to characterize membrane properties, and recently showed a linear evolution of the fluorescent lipid analog BODIPY-PC towards small tilt angles in Langmuir-Blodgett monolayers as the lateral surface pressure is increased. In this work, we have performed comparative molecular dynamics (MD) simulations of BODIPY-PC in DPPC (dipalmitoylphosphatidylcholine) monolayers and bilayers at three surface pressures (3, 10, and 40 mN/m) to explore 1) the microscopic correspondence between monolayer and bilayer structures, 2) the fluorophore’s position within the membrane, and 3) the microscopic driving forces governing the fluorophore’s tilting. The MD simulations reveal very close agreement between the monolayer and bilayer systems in terms of the fluorophore’s orientation and lipid chain order, suggesting that monolayer experiments can be used to approximate bilayer systems. The simulations capture the trend of reduced tilt angle of the fluorophore with increasing surface pressure as seen in the experimental results, and provide detailed insights into fluorophore location and orientation, not obtainable in the experiments. The simulations also reveal that the enthalpic contribution is dominant at 40 mN/m resulting in smaller tilt angles of the fluorophore, and the entropy contribution is dominant at lower pressures resulting in larger tilt angles. | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp109629v. | en_US |
dc.subject | Lipid order parameters | en_US |
dc.subject | Membrane Thickness | en_US |
dc.subject | Lipid Chain Interdigitation | en_US |
dc.subject | Tilting Entropy | en_US |
dc.title | Orientation of Fluorescent Lipid Analog BODIPY-PC to Probe Lipid Membrane Properties: Insights from Molecular Dynamics Simulations | en_US |
dc.type | Article | en_US |
kusw.kuauthor | Song, Kevin C. | |
kusw.kuauthor | Livanec, Philip W. | |
kusw.kuauthor | Kuczera, Krzysztof | |
kusw.kuauthor | Dunn, Robert C. | |
kusw.kuauthor | Im, Wonpil | |
kusw.kudepartment | Chemistry | en_US |
kusw.kudepartment | Center for Bioinformatics | en_US |
kusw.kudepartment | Molecular Biosciences | en_US |
kusw.kudepartment | Ralph N. Adams Institute for Bioanalytical Chemistry | en_US |
dc.identifier.doi | 10.1021/jp109629v | en_US |
kusw.oaversion | Scholarly/refereed, author accepted manuscript | en_US |
kusw.oapolicy | This item meets KU Open Access policy criteria. | en_US |
dc.identifier.pmid | PMC3100582 | en_US |
dc.rights.accessrights | openAccess | |