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J Biomol Struct Dyn. 2018 Apr;36(5):1360-1368. doi: 10.1080/07391102.2017.1323015. Epub 2017 May 12.

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

Author information

1
a Department of Mechanical Engineering , Korea University , Seoul 02841 , Republic of Korea.
2
b Institute of Advanced Machinery Design & Technology , Korea University , Seoul 02841 , Republic of Korea.

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.

KEYWORDS:

crystalline silkworms; mechanical characterization; molecular dynamics; solvent effects

PMID:
28441910
DOI:
10.1080/07391102.2017.1323015
[Indexed for MEDLINE]

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