Journal of Chemical Theory and Computation · 2013 · 126 citations · 31 references
Natural SciencesBiochemistryBiophysicsComputational BiophysicsMembrane BiophysicsMolecular BiophysicsBiological MembranesLipid BilayersMembrane DynamicsMembrane MechanicsMembrane ModelingMembrane ThermodynamicsBendingBending ModulusComputational Membrane BiophysicsLipid Bilayer MembranesMembrane Protein ThermodynamicsMolecular Dynamics Of Lipid MembranesProtein-lipid Coupling In Membrane DynamicsProtein-membrane Thermodynamics
High Resolution Image Download MS PowerPoint Slide 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.
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