Program

P.35 -- Poster, NCTP-42

Date: Tuesday, 1 August 2017

Time: 16h00 - 17h30

In Silico Study of Bombyx Mori Fibroin Enhancement by Graphene

Tran Phuoc Duy(1), Lam Toan Vi(2), Tran Lien Tan(2), Nguyen Nhu Son Thuy(2), Tran Thi Thu Hanh(3)

(1) Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo (2) Department of Biomedical Engineering, Faculty of Applied Sciences, Hochiminh City University of Technology (3) Lab of Computational Physics, Faculty of Applied Sciences, Hochiminh City University of Technology

Recently, by feeding the silkworms with graphene, the obtained fibroin after feeding shows the incredible improvement in either mechanical properties or electrical conductivity [Q. Wang et al., Nano Lett. 16, 6695 (2016)]. Moreover, their Raman spectra and transmission electron microscopy show the evidence of carbonization of the silk fibers. However, the interaction between fibroin and graphene has not been thoroughly understood. Therefore, in this work, we used molecular dynamics simulation to shed light on the interaction between Bombyx Mori Fibroin and graphene fragment. We found that the negatively charged residues play the role of keeping the contact with graphene while TYR and PHE play the role of guiders for graphene to find the stable binding site. In addition, we performed QM/MM optimization for the obtained complexes. The results contribute to answer the enhancement of silk fiber via carbonization with graphene.

Presenter: Tran Thi Thu Hanh