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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

Authors :
Guilherme Colherinhas
Eyber Domingos Alves
Leonardo Bruno Assis Oliveira
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.

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