A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation
A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation
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DOI：
10.1063/1.4811677
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发表时间：
2013-07-21
影响因子：
4.4
通讯作者：
Shinoda, Wataru
中科院分区：
文献类型：
--
作者：
Kawamoto, Shuhei;Nakamura, Takenobu;Shinoda, Wataru
提出了一种从分子动力学模拟中估计脂质膜弯曲刚度的新方法。采用外圆柱形导向电位对平面膜施加正弦变形。通过对考虑膜表面热波动的离散Helfrich模型进行校准，从作用在圆柱体上的平均力得到弯曲刚度。该方法已成功应用于粗粒度模型模拟的二肉豆蔻酰磷脂酰胆碱双分子层。无张力膜的弯曲刚度得到了很好的收敛性，与高度波动谱的结果吻合较好。(C) 2013 AIP出版有限责任公司
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.