A Guiding Potential Method for Evaluating the Bending Rigidity of Tensionless Lipid Membranes from Molecular Simulation



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.



Bending (metal-work), Deformations (Mechanics), Fluctuations (Physics), Lecithin, Lipid membranes, Membranes (Technology), Molecular dynamics--Simulation methods


"This work is supported by JSPS KAKENHI Grant No. 23350014, the Next Generation Super Computing Project, TCCI/CMSI in the Strategic Programs for Innovative Research, MEXT, Japan, and HPCI Systems Research Projects (Project ID hp120093)."


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