富勒烯穿入囊泡膜的粗粒化分子动力学研究  

A Coarse-grained Molecular Dynamics Simulation of Fullerene Translocation Through Vesicle Membrane

作　　者：赵晓伟[1] 张建华[1] 柳清伙[1,2] 

机构地区：[1]厦门大学物理与机电工程学院,福建厦门361005 [2]杜克大学电子工程系,durhamnc27708

出　　处：《厦门大学学报（自然科学版）》2015年第6期882-887,共6页Journal of Xiamen University：Natural Science

基　　金：国家自然科学基金(11204257);中国博士后科学基金(2012M511447)

摘　　要：纳米颗粒与生物系统的相互作用在相当长一段时间内成为研究的热点,尤其以富勒烯C60为著.大家广泛地探讨C60穿透并扰乱细胞膜的机制,但至今仍然没有统一的认识.本文介绍了单分子C60穿过1-棕榈酰基-2-油酰基磷脂酰乙醇胺(POPE)囊泡的粗粒化分子动力学研究,与平面膜相比,发现了C60在穿透囊泡膜时表现出了独特的性质.C60在囊泡双层膜中的最终位置是附着在靠近囊泡膜的内层磷脂分子头部区域,这种特性能够通过勒纳德琼斯(LJ)相互作用能和C60沿径向穿过囊泡膜的自由能分布来得到验证.该研究为C60穿入囊泡膜提供了一个强有力的证据,阐述了C60和囊泡相互作用的机制,可为药物或基因运输选择载体注入的最佳位置提供帮助.The interaction of nanoparticles, especially C60, with biological systems has been of great research interest in recent years. Mechanisms of C60 s penetrating and disrupting cell membranes have been widely proposed hut are remain understood. Here we report a coarse-grained molecular dynamics （MD） study of the translocation of monomeric C60 through a small vesicle membrane. By compa- ring with flat membranes,we find that C60 reveals unexpected behaviors during the period of permeating the vesicle membrane. The final location of C60 in vesicle membrane is close to the head group area of inner leaflet of the vesicle and the C60 molecule cannot be found inside the vesicle throughout the whole simulation. This characteristic can be confirmed from the potential of mean force profiles for the C60 translocation through the membrane and the Lennard-Jones interaction energy between the fullerene and its surround- ings. Our MD results reveal a strong evidence for C60 penetrating into vesicle bilayer membranes and provide a potentially valuable blueprint for drug or gene delivery,and the optimal location to insert carriers.

关 键 词：分子动力学 模拟 C60 1-棕榈酰基-2-油酰基磷脂酰乙醇胺(POPE)囊泡 平均力势 

分 类 号：R318.08[医药卫生—生物医学工程] TB383.1[医药卫生—基础医学]