ChBE Seminar Series: Shekhar Garde
Tuesday, April 2, 2013
Room 2108 Chemical and Nuclear Engineering Bldg.
Professor Jeffery Klauda
Water, Proteins, and Interfaces: A New Molecular Perspective
Elaine & Jack S. Parker Professor & Department Head
Chemical and Biological Engineering
Rensselaer Polytechnic Institute
Water molecules organize themselves differently near hydrophobic, hydrophilic, and ionic solutes, and near interfaces that include a combination of these characteristics (e.g., proteins). Such structural organization of water leads to water-mediated interactions, which play an important role in many self-assembly processes in aqueous solution. What are the key features of water structure and how to characterize and quantify them has, however, been a matter of controversy. I will present a new molecular level perspective based on theory and atomistic simulations that shows that nanoscale water density fluctuations provide a robust signature of hydrophobicity or philicity of complex interfaces. New computational tools are being developed based on this idea to incorporate molecular level information about water into predictive approaches for protein-ligand interactions. Physical insights into the behavior of water at interfaces also help understand how different interfaces mediate self-assembly and aggregation phenomena in their vicinity.