College of Liberal Arts & Sciences

Structure of Proteins at the Surface of Inorganic Materials: An Atomic Perspective

Tuesday, November 13, 2018

Structure of Proteins at the Surface of Inorganic Materials: An Atomic Perspective

Tuesday, November 13, 2018

1:00 p.m. Room 202 MRB

Professor Jeffrey Comer

Assistant Professor, Department of Anatomy and Physiology
College of Veterinary Medicine and Nanotechnology Innovation Center of
Kansas State Institute of Computational Comparative Medicine
Kansas State University, Manhattan, Kansas

When inorganic materials are exposed to biological fluids, a layer of biomolecules, often including proteins, forms on their surface, determining the immune response and physiological fate of materials such those used in implants and nanomedicine. Furthermore, hybrid structures incorporating proteins and inorganic materials have exciting applications in biosensing and catalysis. Design of materials for therapeutic or technological applications can be facilitated by molecular-level insight into the interaction between proteins and synthetic materials in an aqueous medium. In this talk, I will describe how molecular dynamics simulation can reveal in atomic detail the thermodynamic forces that drive adsorption at the water–material interface, as well as the effects of these surfaces on the conformational equilibria of the proteins. First, I will summarize studies in my group that demonstrate that molecular dynamics simulation can accurately predict the equilibrium constants of a diverse set of organic molecules for adsorption on graphitic surfaces, as validated by mass spectrometry and quantum-level calculations. With the accuracy of these models established, we identify which amino acid sequences have the greatest affinity for surfaces of graphene, hexagonal boron nitride, silver, and zinc oxide. From these results, we have discovered particular structures of the protein backbone that are favored on these surfaces and determine the effect on secondary structure. Finally, this information is used to design peptides that can bind specifically to particular morphologies of the inorganic materials.



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