308 脂質 2 分子膜における分子透過に関する分子動力学解析

概要

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Recently a cell membrane and a liposome are studied actively in the field of medical engineering such as the Drug Delivery System and the artificial oxygen carrier. Basically they have the common structure of a lipid bilayer. Although the elucidation of the molecular transportation through the lipid bilayer membranes is very important in such a biochemical process, experimental observation has much difficulty and even the mechanism of a molecular penetration is not understood clearly. Hence, in this research, the transport characteristic of the lipid bilayer was analyzed using molecular dynamics method. We calculated the excess chemical potential profiles of the small molecules across the lipid bilayer using cavity insertion Widom method. The three dimensional potential field was also calculated. We found that the vdW (van del Waals) potential field drastically changes with z coordinates. In the calculation of the electrostatic potential field, the contribution from the lipid molecules and water molecules were calculated separately, and we found that the each profile has own characteristic.
社団法人日本機械学会の論文
2003-11-22