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    • Nielsen, Steven O.
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    A Guiding Potential Method for Evaluating the Bending Rigidity of Tensionless Lipid Membranes from Molecular Simulation

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    NSM-FR-SONielsen-309554.8.pdf (877.3Kb)
    Date
    2013-07-18
    Author
    Kawamoto, Shuhei
    Nakamura, Takenobu
    Nielsen, Steven O.
    Shinoda, Wataru
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    Abstract
    Abstract
    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.
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    http://hdl.handle.net/10735.1/3766
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