摘要
为了洞察自组装二十烷二羰基二-L-谷氨酸(Eicosanedioyl-di-L-glutamic acid)EDGA球形螺旋纳米管微观结构,我们在大型计算机工作站SGI3800上,利用CERIUS2分子模拟软件,进行了计算机分子模拟。首先,根据EDGA分子在纳米管壁中的受力情况,确定了相当于二维周期边界条件的三维周期边界模型,由分子动力学构象搜索法寻找低能量的分子构象,进而运用分子力学、分子动力学交替进行的退火算法对EDGA单层膜聚集体进行模拟计算;结果得到分子两端基谷氨酸的构象不同的最低能量的分子构象,和螺旋与弯曲两种趋势同时存在的EDGA单层膜聚集体。模拟结果可以合理地描述自组装二十烷二羰基二-L-谷氨酸球形螺旋纳米管的一些结构特征。
A molecular modeling approach has been used to study the structure of self-assembled helical spherical-nanotubes from eicosanedioyl-di-L-glutamic acid EDGA. All the works were complished on workstate sgi3800 with cerius2 package,after defining a reasonable condition of three dimension periodic boundary which is similar to the molecular EDGA in the nanotube. The dynamic conformer searching method was employed to search the minimum energy configuration. A combination of molecular mechanics(MM) and the molecular dynamics(MD) techniques are used to obtain the equilibrium structure of the EDGA monolayer membrane aggregation. The simulated results can reasonably describe some characters of this nanotube.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第1期1-4,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(20272011)
关键词
分子模拟
分子力学
分子动力学
构象搜索
自组装
纳米管
molecular modeling
molecular mechanics
molecular dynamics
conformer searching
self-assemble
nanotube
