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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2014

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

German H. W., Bhavaraju M., Uyaver S., Hansmann U. H. E.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2014

Vol. 18, No 4

357--363

In a recent paper “Self-Assembly of Phenylalanine-Based Molecules”, we h ave studied the formation and stability of phenylalanine and diphenylalani ne constructs. In the case of diphenylalanine we observe nanotubes, however, phenylalanin e 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, s imulated structures, and designed structures, by way of single point Density Functional The ory ( DFT ) calculations. We take a detailed look at water content, pore size and dipole moments inside ou r phenylalaninecontaining tubes and analyze stabilizing factors in the nanostructures.