J0240103 引張下のコレステロール含有リン脂質二重膜中でのL_βI相形成の分子動力学シミュレーション : 力学的要因による溶血現象の解明に向けて([J024-01]生命体統合シミュレーション(1))

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  • J0240103 Molecular Dynamics Simulation of L_βI Phase Formation in Stretched Phospholipid/Cholesterol Bilayer : Toward Understanding Mechanical Hemolysis

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We have performed molecular dynamics simulations of phospholipid bilayers under stretching, in order to understand the detailed mechanisms of rupture of red blood cell membranes (hemolysis). In this study, we performed unsteady and quasistatic stretching simulations for phospholipid/cholesterol bilayers, which are expressed by applying the equibiaxial stretching algorithm that is the proportional scaling of both the atom positions and the system box lengths. We investigated the effects of the stretching speed on (i) the critical areal strain where the rupture occurs, (ii) the relationships between the tension and the areal strain of the bilayer, and (iii) the stretch-induced phase transition from Lo to L_βI phase, in the cholesterol-including bilayers. We found that the critical areal strain in the unsteady stretching simulations are larger than that in the quasistatic stretching simulations, in agreement with previous experimental observations. In both the stretching simulations, the tension of the bilayer non-monotonically changes with the increase of the areal strain. The tendency of the relationship between the tension and the areal strain is insensitive to the stretching speed. The non-monotonic relationship between the tension and areal strain of phospholipid/cholesterol bilayers is significantly different from the monotonic one of pure phospholipid bilayers reported in our previous study. From the visual inspection of the snapshots of the stretched bilayers focusing on the orientation of the phospholipid molecules and the bilayer thickness, the phase transition from Lo to L_βI phase is observed in both the stretching simulations.

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  • 年次大会

    年次大会 2014 (0), _J0240103--_J0240103-, 2014

    一般社団法人 日本機械学会

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