WUSEP Guest Speaker - Dr. Katie Mitchell-Koch: "Enzyme Solvation: Connections among Structure and Dynamics"

Abstract: The solvation layer around biomolecules is an intrinsic, yet often overlooked, partner in protein structure-dynamics and function. It has been observed both spectroscopically and in simulations that the dynamics of water in the hydration layer around proteins varies by location. What role does the heterogeneity in hydration dynamics play in protein structure-function-dynamics? Using molecular dynamics simulations, we have characterized the dynamics and structure of the hydration layer around micelles and proteins, gaining an understanding of how surface interactions influence the hydration shell. We have also characterized protein dynamics and solvation layer properties in a series of organic solvents, using the solvent-compatible enzymes Candida antarctica lipase B and porcine pancreatic lipase. The results in organic solvent hint at strategies for non-aqueous biocatalysis, as well as serving as a “character foil” to water, shedding light on the hydration layer’s role in protein function.