Water-driven stabilization of diphenylalanine nanotube structures
| Autor: | Fabio Furlan Ferreira, Alexandre Reily Rocha, Wendel A. Alves, T. Andrade-Filho, Tiago Carvalho Martins |
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| Přispěvatelé: | Universidade Federal do Sul e Sudeste do Pará (UNIFESSPA), Universidade Federal do ABC (UFABC), Universidade Estadual Paulista (Unesp) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Steric effects
Nanotube Aqueous solution Hydrogen bond Peptide nanotubes DFTB Nanotechnology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Molecular dynamics Structural stability chemistry Chemical physics Molecule Water properties Nanotube membrane Physical and Theoretical Chemistry Diphenylalanine 0210 nano-technology |
| Zdroj: | Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| Popis: | Made available in DSpace on 2018-12-11T17:04:21Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-08-01 L,L-diphenylalanine has been employed in the formation of self-assembled peptide nanotubes with great potential for the development of biosensors, molecular carriers, and optoelectronic devices. They are usually formed in an aqueous solution, and it is well known that water remains confined inside the structure. However, the role played by water in the overall stability of the nanotube is still unknown at the microscopic level. In this work, we investigate the stability of peptide structures after assembly due to the interaction with water molecules. We demonstrate, using molecular dynamics based on density functional tight-binding techniques, that water is fundamental in keeping the nanotube structure. It interacts with the nanotube walls as well as with other water molecules via hydrogen bonds keeping the structure stable. We identify and quantify the interaction between water and the relevant groups, and, upon increasing the solvent concentration, we show there is a transition region where there is a competition between the formation of water/water hydrogen bonds, and steric effects. Faculdade de Física Universidade Federal do Sul e Sudeste do Pará (UNIFESSPA) Centro de Ciências Naturais e Humanas Universidade Federal do ABC Instituto de Física Teórica Universidade Estadual Paulista (UNESP) Instituto de Física Teórica Universidade Estadual Paulista (UNESP) |
| Databáze: | OpenAIRE |
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