J026016 超音波作用下におけるイオンの脂質膜透過の分子シミュレーション

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  • J026016 Molecular dynamics simulations of ionic transport across a lipid bilayer under ultrasound exposure

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We investigated the potential of mean force (PMF) of a potassium ion across intact or pore-containing bilayers using molecular dynamics simulations with the Weighted Histogram Analysis Method (WHAM). The pore-containing bilayer was prepared by using equibiaxial stretching and constant area simulations. The umbrella samplings for various ion positions from the bilayer center to the water layer were performed with harmonic biasing potentials. In the intact bilayer, the PMF in the center of the bilayer is significantly larger than that in the water layer (-100 kJ/mol), while the difference of the PMF in the pore of the bilayer and in the water layer are small (<1 kJ/mol). This suggests that the formation of a pore in the bilayer after ultrasound irradiations may enhance the transport of potassium ions.

収録刊行物

  • 年次大会

    年次大会 2012 (0), _J026016-1-_J026016-2, 2012

    一般社団法人 日本機械学会

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