Mechanical features of various silkworm crystalline considering hydration effect via molecular dynamics simulations

Yoonjung Kim, Myeongsang Lee, Hyunsung Choi, Inchul Baek, Jae in Kim, Sungsoo Na

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Silk materials are receiving significant attention as base materials for various functional nanomaterials and nanodevices, due to its exceptionally high mechanical properties, biocompatibility, and degradable characteristics. Although crystalline silk regions are composed of various repetitive motifs with differing amino acid sequences, how the effect of humidity works differently on each of the motifs and their structural characteristics remains unclear. We report molecular dynamics (MD) simulations on various silkworm fibroins composed of major motifs (i.e. (GAGAGS)n, (GAGAGA)n, and (GAGAGY)n) at varying degrees of hydration, and reveal how each major motifs of silk fibroins change at each degrees of hydration using MD simulations and their structural properties in mechanical perspective via steered molecular dynamics simulations. Our results explain what effects humidity can have on nanoscale materials and devices consisting of crystalline silk materials.

Original languageEnglish
Pages (from-to)1360-1368
Number of pages9
JournalJournal of Biomolecular Structure and Dynamics
Volume36
Issue number5
DOIs
Publication statusPublished - 2018 Apr 4

Keywords

  • crystalline silkworms
  • mechanical characterization
  • molecular dynamics
  • solvent effects

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

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