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

Shuhei Kawamoto; Takenobu Nakamura; Steven O. Nielsen; Wataru Shinoda

doi:10.1063/1.4811677

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

Shuhei Kawamoto, Takenobu Nakamura, Steven O. Nielsen, Wataru Shinoda

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

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.

Original language	English
Article number	034108
Journal	Journal of Chemical Physics
Volume	139
Issue number	3
DOIs	https://doi.org/10.1063/1.4811677
Publication status	Published - 2013 Jul 21

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.4811677

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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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AU - Kawamoto, Shuhei

AU - Nakamura, Takenobu

AU - Nielsen, Steven O.

AU - Shinoda, Wataru

PY - 2013/7/21

Y1 - 2013/7/21

N2 - 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.

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

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