An atomistic scale simulation study of structural properties in the silk-fibrohexamerin complex

Wooboum Park, Taeyoung Yoon, Hyunjoon Chang, Juneseok You, Sungsoo Na

Research output: Contribution to journalArticlepeer-review

Abstract

The use of Bombyx mori silk fibroin in composite materials has been extensively explored in many studies, owing to its remarkable mechanical properties. Recently, the N-glycan-engineered P25 protein was utilized to improve the mechanical properties of silk. However, the mechanism by which N-glycan-engineered P25 protein enhances the mechanical properties of silk remains unclear. This study analyzed the interaction between the P25 protein and silkworm silk using quantum mechanics/molecular mechanics multiscale simulations and discovered stronger hydrogen bonding between the amorphous domain and the P25 protein. The results confirmed that glycoengineering of the mannose molecule in N-glycan in orders of three, five, and seven increased the hydrogen bonding of the amorphous structures. However, P25 has fewer binding interactions with the crystalline domain. Silk amino acids and mannose molecules were analyzed using QM simulations, and hydroxyl and charged amino acids in the amorphous domains were found to have relatively higher reactivity with mannose molecules in N-glycans than basic and aliphatic amino acids in the crystalline domain. This study demonstrates how the N-glycan-engineered P25 protein can improve the mechanical properties of silk fibroin and identifies a key factor for N-glycan-engineered proteins.

Original languageEnglish
Pages (from-to)821-832
Number of pages12
JournalNanoscale
Volume16
Issue number2
DOIs
Publication statusPublished - 2023 Dec 14

Bibliographical note

Publisher Copyright:
© 2024 The Royal Society of Chemistry.

ASJC Scopus subject areas

  • General Materials Science

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