Modeling and Simulation of Nanoscale Self-Assembly Structures

Many natural and biological systems are formed by the process of molecular self-assembly. Molecular self-assembly is defined as the spontaneous organization of molecules under thermodynamic equilibrium conditions into structurally well defined and rather stable arrangements. In this paper, we developed a novel computational methodology to investigate the self-assembly process of simple 1-D structures representing protein monomers into long filaments, rings, pyramids, bundles, etc. Based on the preliminary results obtained, currently, the methodology is being extended to mimic the microtubule self-assembly, which occurs in all eukaryotic cells.