Seminar: "What can interfacial water molecules tell us about solute structure?"


Dr. Adam Willard, Dept of Chemistry, MIT, Host: Emma- Joan Shea

Date and Location

Wednesday October 28, 2015 11:00am
Elings 1601


The molecular structure of bulk liquid water reflects a molecular tendency to engage in tetrahedrally coordinated hydrogen bonding. At a solute interface water’s preferred three-dimensional hydrogen bonding network must conform to a locally anisotropy interfacial environment. Interfacial water molecules adopt configurations that balance water-solute and water-water interactions. The arrangements of interfacial water molecules therefore encode information about the effective solute-water interactions. This solute-specific information is difficult to extract, however,  because interfacial structure also reflects water’s collective response to an anisotropic hydrogen bonding environment. Here I present a methodology for characterizing the molecular-level structure of liquid water interface from simulation data. This method can be used to explore water’s static and/or dynamic response to a wide range of chemically and topologically heterogeneous solutes such as proteins.