Computational insights into the self-assembly of phenylalanine-based molecules

In a recent paper "Self-Assembly of Phenylalanine-Based Molecules", we have studied the formation and stability of phenylalanine and diphenylalanine constructs. In the case of diphenylalanine we observe nanotubes, however, phenylalanine molecules aggregate in layers of four, not six, molecules. In the preset paper, we extend this previous work and compare the energetics of all experimentally observed structures, simulated structures, and designed structures, by way of single point Density Functional Theory (DFT) calculations. We take a detailed look at water content, pore size and dipole moments inside our phenylalanine- containing tubes and analyze stabilizing factors in the nanostructures.