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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。
In order to gain insight into the microstructure of EDGA spherical spiro-nanotubes assembled with eicosanedioyl-di-L-glutamic acid, we used the CERIUS2 molecular modeling software on a large computer workstation SGI3800 Computer molecular simulation. First of all, according to the force of EDGA molecules in the nanotube wall, the three-dimensional periodic boundary model corresponding to the two-dimensional periodic boundary conditions is determined. The molecular conformation search method is used to search the low-energy molecular conformation, and then the molecular mechanics, molecular Kinetic alternating annealing algorithm for EDGA monolayer film simulation; Results obtained molecular conformation at the two ends of the glutamic acid conformation of the lowest energy molecular conformation, and spiral and bending of both the simultaneous presence of EDGA monolayer Membrane aggregates. The simulation results can be reasonable to describe some structural features of self-assembled eicosane dicarbonyl di-L-glutamic acid spherical helical nanotubes.