Shekhar Garde

Elaine S. and Jack S. Parker Professor and Department Head

Department of Chemical & Biological Engineering

Rensselaer Polytechnic Institute

Water, Proteins, Interfaces, and Assembly: A New Molecular Perspective

Organization of water molecules near solutes, proteins, and interfaces leads to water-mediated interactions between them, 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 them has, however, been a matter of controversy.  Using molecular simulations and theory, we have developed a new perspective that identifies water density fluctuations as a key signature of nanoscale hydrophobicity of proteins and complex interfaces. This new perspective shows how hydration-dehydration phenomena may have been integrated into function of certain proteins. It may also lead to efficient computational tools for prediction of protein-X interactions.  I will also present results that highlight the distinct nature of self-assembly at aqueous interfaces compared to that in bulk.