Spectroscopy, modeling and simulation studies of peptide adsorption on polymer surfaces

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Adsorption of proteins is one of the first events that occurs when polymers are introduced to the body, and there is often an accompanying and irreversible shape change of the protein during this interaction. The long-term objectives of my research program are to understand the interplay between protein and polymer surface interactions. We hope to subsequently use this understanding to (a) rationalize adsorbed protein structure and (b) design surfaces that impart a predictable orientation and conformation of adsorbed proteins. The strengths of my group are in developing protocols for the quantitative analysis of spectral data, and in combining experimental and simulation results to arrive at a detailed understanding of surface conformation and orientation distributions. We have recently completed all the groundwork (building instruments, modelling the data, establishing techniques for simulation) necessary to characterize water structure at various hydrophobic surfaces; we have also determined the structure of a few amino acids at these surfaces. The upcoming phase of our research will focus on peptides. To deal with these complex molecules, we will utilize sophisticated experimental approaches such as nonlinear optical phase measurements, Stokes vector & Mueller matrix ellipsometry, and quartz crystal microbalance measurements. In recent years, we have also been developing a parallel effort to study the same systems with atomistic molecular dynamics simulations. Results of such simulations have already enriched our understanding of interfacial water and amino acid structure, and have enabled us to propose mechanisms to account for the observed structures. In this upcoming phase of our research program, we will continue our simulations, now geared towards characterizing changes in peptide secondary structure as they encounter solid hydrophobic surfaces. We anticipate that the synergy in these experimental and computational approaches will enable us to contribute significantly to a deeper understanding of how and why proteins denature on hydrophobic surfaces.