Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/104963
Title: Lipid vesicle interaction with hydrophobic surfaces: a coarse-grained molecular dynamics study
Author: Mannelli, Ilaria
Sagués i Mestre, Francesc
Pruneri, Valerio
Reigada Sanz, Ramon
Keywords: Dinàmica molecular
Bicapes lipídiques
Molecular dynamics
Lipid bilayers
Issue Date: 3-Nov-2016
Publisher: American Chemical Society
Abstract: Active surfaces are presently tailored to cause specific effects on living cells, which can be useful in many fields. Their development requires the understanding of the molecular mechanisms of interaction between lipid-enveloped entities and solid surfaces. Here, using coarse-grained molecular dynamics simulations, we have analyzed the different interaction modes of coated substrates with lipid vesicles that mimic biological envelopes. For neutral and hydrophobically functionalized substrates, three action modes on contacting vesicles have been obtained including intact, partially broken, and completely destroyed vesicles. The molecular mechanisms for each interaction pathway and the corresponding energy balances have been analyzed in detail. Interestingly, we have shown that any specific action mode can be obtained by appropriately tailoring the wetting characteristics of the surface coating. In particular, we have shown that surfaces that are simultaneously hydrophobic and oleophilic are optimal to fully disrupt the contacting vesicle lipid bilayer.
Note: Versió postprint del document publicat a: https://doi.org/10.1021/acs.langmuir.6b03364
It is part of: Langmuir, 2016, vol. 32, num. 48, p. 12632-12640
Related resource: https://doi.org/10.1021/acs.langmuir.6b03364
URI: http://hdl.handle.net/2445/104963
ISSN: 0743-7463
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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