In silico study of Bombyx mori fibroin enhancement by graphene in acidic environment

Abstract

Bombyx mori fibroin has been widely used since a long time ago and has become a popular material. Here, we carry out a molecular dynamics simulation-based docking simulation of a small fragment of graphene in order to seek the best binding position on the N-termini domain of Bombyx mori fibroin. We report the best binding position, of which binding free energy falls at −54.8 kJ mol⁻¹, indicating the strong binding. The further analysis of the binding pathway shows that this position is selective for single layered graphene rather than multi-layered graphene within our limited simulation times. Via comparing the RAMAN spectra of the corresponding binding pose of atomic clusters, we report the change in the bands compared with free standing graphene fragments, implying the change in molecular orbitals.