Gold Binding by Design: A Combined Theoretical/Experimental Study of Biohybrid Systems

Biomolecular-inorganic hybrid materials have many potential applications in medicine, electronics, and nanotechnology. It is therefore of great interest to design peptides that have predictable and controllable binding to inorganic surfaces, requiring a detailed understanding of biotic/abiotic interactions. Computational models have provided key insight into the underlying intermolecular interactions in such systems. However, owing to limited computational resources, these studies are often performed using periodic models where care must be taken to understand the effects of model size and periodicity, as well as any possible additional limitations in the method. Here we perform DFT calculations exploring the binding interactions between amino acid residues and the Au(111) surface. Results are presented in the context of experimental results from bacterial display studies of engineered E. coli binding to gold surfaces with applications including development of viable E. coli/AuNP hybrid systems and microbial fuel cells.