Calculating the Bending Modulus for Multicomponent Lipid Membranes in Different Thermodynamic Phases

We establish a computational approach to extract the bending modulus, K C , for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on K C in multicomponent membranes over a large range of rigidities in differen...

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Veröffentlicht in:	Journal of chemical theory and computation 2013-09, Vol.9 (9), p.3866-3871
Hauptverfasser:	Khelashvili, George, Kollmitzer, Benjamin, Heftberger, Peter, Pabst, Georg, Harries, Daniel
Format:	Artikel
Sprache:	eng
Schlagworte:	Letter
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container_title	Journal of chemical theory and computation
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creator	Khelashvili, George Kollmitzer, Benjamin Heftberger, Peter Pabst, Georg Harries, Daniel
description	We establish a computational approach to extract the bending modulus, K C , for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on K C in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. The local nature of this method potentially allows its extension to calculations of K C in protein-laden membranes.
doi_str_mv	10.1021/ct400492e
format	Article
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Chem. Theory Comput</addtitle><description>We establish a computational approach to extract the bending modulus, K C , for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on K C in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. 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title	Calculating the Bending Modulus for Multicomponent Lipid Membranes in Different Thermodynamic Phases
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