Restricted diffusion of lipid molecules on the vesicle surface studied by NMR measurement and Monte Carlo calculation

通过核磁共振测量和蒙特卡罗计算研究了脂类分子在囊泡表面的受限扩散运动。通过脉冲场梯度(PFG)核磁共振仪观察脂类分子的扩散系数。观察到的脂类分子的扩散系数是囊泡整体的平移和旋转扩散系数与脂类分子的横向扩散系数之和。我们构建了一种新的分析方法，将它们划分为各自的贡献。为了研究药物分子与囊泡的结合/解离运动以及囊泡表面的横向扩散运动，进行了PFG和一维核磁共振的原位实验。为了再现药物分子在囊泡和散体水中的运动，将新的蒙特卡罗计算推广到药物分子。

The restricted diffusional motion of the lipid molecule on the vesicle surface was studied by NMR measurement and Monte Carlo calculation. The diffusion coefficient of the lipid molecule was observed by pulse field gradient(PFG) NMR measurement. The observed diffusion coefficient for the lipid molecule is sum of the translational and rotational diffusion coefficients of the vesicle as a whole and the lateral diffusion coefficient of the lipid molecule. We constructed a new analytical method to separate them into their contributions. In order to investigate the binding/dissociation motion of the drug molecules with the vesicle as well as the lateral diffusion motion on the vesicle surface in situ experiments using PFG and 1D NMR have been carried out. To reproduce the motion of the drug molecule moving in the vesicle and bulk water a new Monte Carlo calculation was extended to the drug molecule.