Mechanical loading of graphene quantum dots on SasG protein: A molecular
dynamics study
Abstract
This research studies Graphene Quantum Dots (GQDs) adsorption on
Staphylococcus aureus surface protein G (SasG) using the molecular
dynamics simulation method that in addition to investigating various
aspects of adsorption, including edge and surface effects of GQDs, and
effects of orientation and size of GQDs, proposes a new study method in
edge effects studies. Through our simulations to find edge effects, we
found that even if GQD approaches the protein with its edges, GQDs’
edges are not freely adsorbed on the protein because when the particles
interact with each other, GQD rotates and then adsorbs the protein with
its surface; therefore, GQD having initial velocity was applied to the
protein to force the protein to interact with GQDs’ edges to find both
surface and edge effects. This is a new way of investigating that we
propose to study edge effects in the molecular dynamics simulation
method.