- Tytuł:
- Computational insights into the self-assembly of phenylalanine-based molecules
- Autorzy:
-
German, H. W.
Bhavaraju, M.
Uyaver, S.
Hansmann, U. H. E. - Powiązania:
- https://bibliotekanauki.pl/articles/1935816.pdf
- Data publikacji:
- 2014
- Wydawca:
- Politechnika Gdańska
- Tematy:
-
phenylalanine
diphenylalanine
self-assembly
molecular dynamics
fenyloalanina
difenyloalanina
samodzielny montaż
dynamika molekularna - Opis:
- 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 phenylalaninecontaining tubes and analyze stabilizing factors in the nanostructures.
- Źródło:
-
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2014, 18, 4; 357--363
1428-6394 - Pojawia się w:
- TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
- Dostawca treści:
- Biblioteka Nauki