A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation

S Kawamoto and T Nakamura and SO Nielsen and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 139, 034108 (2013).

DOI: 10.1063/1.4811677

A new method is proposed to estimate the bending rigidity of lipid membranes from molecular dynamics simulations. An external cylindrical guiding potential is used to impose a sinusoidal deformation to a planar membrane. The bending rigidity is obtained from the mean force acting on the cylinder by calibrating against a discretized Helfrich model that accounts for thermal fluctuations of the membrane surface. The method has been successfully applied to a dimyristoyl phosphatidylcholine bilayer simulated with a coarse-grained model. A well-converged bending rigidity was obtained for the tension-free membrane and showed reasonable agreement with that obtained from the height fluctuation spectrum. (C) 2013 AIP Publishing LLC.

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