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Polymers 2017, 9(9), 445; doi:10.3390/polym9090445

Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)

Institute of Chemistry, Martin-Luther-Universität Halle-Wittenberg, von-Danckelmann-Platz 4, 06120 Halle, Germany
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Received: 31 July 2017 / Revised: 8 September 2017 / Accepted: 11 September 2017 / Published: 14 September 2017
(This article belongs to the Special Issue From Amphiphilic to Polyphilic Polymers)
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Abstract

We investigated the effect of fluorinated molecules on dipalmitoylphosphatidylcholine (DPPC) bilayers by force-field molecular dynamics simulations. In the first step, we developed all-atom force-field parameters for additive molecules in membranes to enable an accurate description of those systems. On the basis of this force field, we performed extensive simulations of various bilayer systems containing different additives. The additive molecules were chosen to be of different size and shape, and they included small molecules such as perfluorinated alcohols, but also more complex molecules. From these simulations, we investigated the structural and dynamic effects of the additives on the membrane properties, as well as the behavior of the additive molecules themselves. Our results are in good agreement with other theoretical and experimental studies, and they contribute to a microscopic understanding of interactions, which might be used to specifically tune membrane properties by additives in the future. View Full-Text
Keywords: force field; polyphilic; DPPC; membrane; fluorophilic; bolapolyphile; perfluorinated; CHARMM; lipid bilayer force field; polyphilic; DPPC; membrane; fluorophilic; bolapolyphile; perfluorinated; CHARMM; lipid bilayer
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Peschel, C.; Brehm, M.; Sebastiani, D. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers 2017, 9, 445.

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