Molecular dynamics simulations were conducted using the CHARMM22 potential and TIP3P solvent to model human insulin adsorption to graphene. TIP3P explicit solvent was used to capture the hydrophobic eﬀect, the mechanism responsible for the adsorption of proteins to hydrophobic surfaces. This water model was originally parameterized for the CHARMM22 potential and amino acid residues thus it was required to develop Lennard-Jones graphene carbon parameters to reproduce the empirical water graphite contact angle of 86 degrees. Adsorption was modeled with three diﬀerent orientations about the graphene monolayer. Insulin shows varying degrees of adsorption surface area and correlated binding aﬃnity due to limiting solvent exposure to the surface between the diﬀerent orientations.
Overstreet, Richard and Dominy, Brian, "Human Insulin Adsorption to monolayer graphene. A molecular dynamics study." (2016). Chemistry Annual Research Symposium. 6.