Jeff Comer, Kansas State University
The combination of biomolecules and synthetic nanomaterials has exciting applications in biosensing, nanomedicine, and catalysis. However, design of materials for these applications requires insight into the atomic-scale interactions between relevant biological and synthetic components in an aqueous medium. Molecular simulation is a powerful tool for obtaining this insight, provided reliable computational models. In this talk, I will describe my group's efforts to validate and improve classical (force-field based) molecular dynamics models for describing interactions between organic molecules and synthetic nanomaterials in explicit aqueous solvent, leveraging enhanced sampling algorithms, analytical chemistry, and quantum mechanical calculations. Furthermore, I will show what molecular dynamics simulation can reveal about the adsorption thermodynamics and conformational equilibria of peptides and proteins on graphitic nanomaterials, including graphene, carbon nanotubes, and graphene oxide.