Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.

Cell membranes are complex multicomponent systems, which are highly heterogeneous in the lipid distribution and composition. To date, most molecular simulations have focussed on relatively simple lipid compositions, helping to inform our understanding of in vitro experimental studies. Here we descri...

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Autores principales:	Heidi Koldsø, David Shorthouse, Jean Hélie, Mark S P Sansom
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2014
Materias:	Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/d950336904b948799da4ec62ebc64cba
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spelling	oai:doaj.org-article:d950336904b948799da4ec62ebc64cba2021-11-25T05:40:39ZLipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.1553-734X1553-735810.1371/journal.pcbi.1003911https://doaj.org/article/d950336904b948799da4ec62ebc64cba2014-10-01T00:00:00Zhttps://doi.org/10.1371/journal.pcbi.1003911https://doaj.org/toc/1553-734Xhttps://doaj.org/toc/1553-7358Cell membranes are complex multicomponent systems, which are highly heterogeneous in the lipid distribution and composition. To date, most molecular simulations have focussed on relatively simple lipid compositions, helping to inform our understanding of in vitro experimental studies. Here we describe on simulations of complex asymmetric plasma membrane model, which contains seven different lipids species including the glycolipid GM3 in the outer leaflet and the anionic lipid, phosphatidylinositol 4,5-bisphophate (PIP2), in the inner leaflet. Plasma membrane models consisting of 1500 lipids and resembling the in vivo composition were constructed and simulations were run for 5 µs. In these simulations the most striking feature was the formation of nano-clusters of GM3 within the outer leaflet. In simulations of protein interactions within a plasma membrane model, GM3, PIP2, and cholesterol all formed favorable interactions with the model α-helical protein. A larger scale simulation of a model plasma membrane containing 6000 lipid molecules revealed correlations between curvature of the bilayer surface and clustering of lipid molecules. In particular, the concave (when viewed from the extracellular side) regions of the bilayer surface were locally enriched in GM3. In summary, these simulations explore the nanoscale dynamics of model bilayers which mimic the in vivo lipid composition of mammalian plasma membranes, revealing emergent nanoscale membrane organization which may be coupled both to fluctuations in local membrane geometry and to interactions with proteins.Heidi KoldsøDavid ShorthouseJean HélieMark S P SansomPublic Library of Science (PLoS)articleBiology (General)QH301-705.5ENPLoS Computational Biology, Vol 10, Iss 10, p e1003911 (2014)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biology (General) QH301-705.5
spellingShingle	Biology (General) QH301-705.5 Heidi Koldsø David Shorthouse Jean Hélie Mark S P Sansom Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
description	Cell membranes are complex multicomponent systems, which are highly heterogeneous in the lipid distribution and composition. To date, most molecular simulations have focussed on relatively simple lipid compositions, helping to inform our understanding of in vitro experimental studies. Here we describe on simulations of complex asymmetric plasma membrane model, which contains seven different lipids species including the glycolipid GM3 in the outer leaflet and the anionic lipid, phosphatidylinositol 4,5-bisphophate (PIP2), in the inner leaflet. Plasma membrane models consisting of 1500 lipids and resembling the in vivo composition were constructed and simulations were run for 5 µs. In these simulations the most striking feature was the formation of nano-clusters of GM3 within the outer leaflet. In simulations of protein interactions within a plasma membrane model, GM3, PIP2, and cholesterol all formed favorable interactions with the model α-helical protein. A larger scale simulation of a model plasma membrane containing 6000 lipid molecules revealed correlations between curvature of the bilayer surface and clustering of lipid molecules. In particular, the concave (when viewed from the extracellular side) regions of the bilayer surface were locally enriched in GM3. In summary, these simulations explore the nanoscale dynamics of model bilayers which mimic the in vivo lipid composition of mammalian plasma membranes, revealing emergent nanoscale membrane organization which may be coupled both to fluctuations in local membrane geometry and to interactions with proteins.
format	article
author	Heidi Koldsø David Shorthouse Jean Hélie Mark S P Sansom
author_facet	Heidi Koldsø David Shorthouse Jean Hélie Mark S P Sansom
author_sort	Heidi Koldsø
title	Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
title_short	Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
title_full	Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
title_fullStr	Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
title_full_unstemmed	Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
title_sort	lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.
publisher	Public Library of Science (PLoS)
publishDate	2014
url	https://doaj.org/article/d950336904b948799da4ec62ebc64cba
work_keys_str_mv	AT heidikoldsø lipidclusteringcorrelateswithmembranecurvatureasrevealedbymolecularsimulationsofcomplexlipidbilayers AT davidshorthouse lipidclusteringcorrelateswithmembranecurvatureasrevealedbymolecularsimulationsofcomplexlipidbilayers AT jeanhelie lipidclusteringcorrelateswithmembranecurvatureasrevealedbymolecularsimulationsofcomplexlipidbilayers AT markspsansom lipidclusteringcorrelateswithmembranecurvatureasrevealedbymolecularsimulationsofcomplexlipidbilayers
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Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers.

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