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Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study
Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study
- Source :
- New Journal of Chemistry. 43:10151-10161
- Publication Year :
- 2019
- Publisher :
- Royal Society of Chemistry (RSC), 2019.
-
Abstract
- In this study, we observed the structural and energetic stability of a polypeptide nanosheet formed by a polypeptide skeleton of six alanines (ALA) or leucines (LEU) and a polar head composed of aspartic acid (ASP), lysine (LYS) or arginine (ARG). The six membrane structures A6D, A6K, A6R, L6D, L6K, and L6R were subjected to molecular dynamics simulations in an ionic liquid formed by the cholinium–glycine pair [CHO][GLY]. Our results show how the hydrogen bonds between the polypeptides and the ionic liquid are structured, the energetic behavior of the nanosheet, mobility of the IL, surface topology of the membrane and the stiffness of the structure when the extraction of a polypeptide from the macro structure is carried out. Different structural combinations were considered to verify the difference due to the electrostatic behavior in the systems. Our analysis aims to contribute information that can increase the use of these organic and biodegradable materials in other environments.
- Subjects :
- Hydrogen bond
Lysine
Leucines
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Catalysis
0104 chemical sciences
chemistry.chemical_compound
Molecular dynamics
Crystallography
Membrane
chemistry
Aspartic acid
Ionic liquid
Materials Chemistry
0210 nano-technology
Nanosheet
Subjects
Details
- ISSN :
- 13699261 and 11440546
- Volume :
- 43
- Database :
- OpenAIRE
- Journal :
- New Journal of Chemistry
- Accession number :
- edsair.doi...........79eef4f0cbac9df6836a4cc379b8332e
- Full Text :
- https://doi.org/10.1039/c9nj01512d