Sodium chloride's effect on self-assembly of diphenylalanine bilayer

Junpyo Kwon, Myeongsang Lee, Sung Soo Na

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Understanding self-assembling peptides becomes essential in nanotechnology, thereby providing a bottom-up method for fabrication of nanostructures. Diphenylalanine constitutes an outstanding building block that can be assembled into various nanostructures, including two-dimensional bilayers or nanotubes, exhibiting superb mechanical properties. It is known that the effect of the ions is critical in conformational and chemical interactions of bilayers or membranes. In this study, we analyzed the effect of sodium chloride on diphenylalanine bilayer using coarse-grained molecular dynamics simulations, and calculated the bending Young's modulus and the torsional modulus by applying normal modal analysis using an elastic network model. The results showed that sodium chloride dramatically increases the assembling efficiency and stability, thereby promising to allow the precise design and control of the fabrication process and properties of bio-inspired materials.

Original languageEnglish
Pages (from-to)1839-1846
Number of pages8
JournalJournal of Computational Chemistry
DOIs
Publication statusPublished - 2016 Jul 15

Keywords

  • coarse-grained method
  • diphenylalanine
  • MARTINI
  • molecular dynamics
  • normal modal analysis
  • self-assembly
  • sodium chloride

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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