Molecular Modeling Of Self-Assembled Helix Nanotube From Glutamic Acid

The importance of computer simulation has been recognized broadly for its giving apparent images of theoretical models at atomic and molecular level, which providing theoretical foundation for the systematic studying of new materials. In this thesis, a molecular modeling approach has been used to study the structure of self-assembled helical special-nanotubes from eicosanedioyl-di-L-glutamic acid EDGA with Cerius2 on the workstation sgi3800. The main contents are as follow: Firstly, we modeled a three period boundary modeling which is equal to two period boundary modeling with a single EDGA molecular according the structure of the nanotube, then the modeling of monolayer membrane aggregation. Secondly, the dynamic conformer searching method was employed to search the minimum energy configuration of molecular EDGA. A combination method with molecular mechanics (MM) and the molecular dynamics (MD) techniques are applied to the EDGA monolayer membrane aggregation to obtain the equilibrium structure in various dimensions. Lastly, the structure of the monolayer membrane aggregation with the two trends of helix and bend were obtained which can explained the structure of the self-assembled helical special-nanotubes well.