Chemistry Annual Research Symposium

Document Type


Publication Date



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.

Included in

Chemistry Commons