Chemistry Colloquium: Dr. Katie Mitchell-Koch

The Department of Chemistry in the College of Arts and Sciences is pleased to welcome Dr. Katie Mitchell-Koch, an Associate Professor at Wichita State University.

Title: Enzyme Solvation: Connections Among Structure and Dynamics

Abstract

The hydration layer surrounding a protein is an integral part of the biomolecule, influencing its structure, dynamics, and function.  Molecular dynamics (MD) simulations have mapped the dynamics of water molecules at enzyme surfaces, corroborated by spectroscopy, showing regions of fast-moving and slow-moving water molecules at different regions of the protein surface.

How does the protein structure influence water dynamics? How do varying water dynamics influence enzyme properties? In addition to structure-dynamics relationships between protein and water, we have found that in the hydration layer itself, structure and dynamics are connected, via an entropy scaling relationship.  We have leveraged this connection to pave the way for an informatics approach to evaluating hydration dynamics from MD simulations.