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

• Autorzy: German H. W. , Bhavaraju M. , Uyaver S. , Hansmann U. H. E.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

phenylalanine; diphenylalanine; self-assembly; molecular dynamics

PL

fenyloalanina; difenyloalanina; samodzielny montaż; dynamika molekularna

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2014
• Tom: Vol. 18, No 4
• Strony: 357--363
• Opis fizyczny: Bibliogr. 15 poz., rys., wykr.

Twórcy

autor

German H. W.

• Department of Chemistry & Biochemistry, University of Oklah oma Norman, OK 73019, USA

autor

Bhavaraju M.

• Department of Chemistry & Biochemistry, University of Oklah oma Norman, OK 73019, USA

autor

Uyaver S.

• Department of Chemistry & Biochemistry, University of Oklah oma Norman, OK 73019, USA
• Faculty of Applied Sciences, Istanbul Commerce University 34843 Istanbul, Turkey

autor

Hansmann U. H. E.

Bibliografia

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