Catalyzing New International Collaborations: Integrating Multiscale Modeling With Protein-Surface Experiments

University Of Washington, Seattle WA

Investigators

Abstract

This proposal is catalyzing a new collaborative research project between the research group of Jim Pfaendtner (PI) at University of Washington and the Molecular Spectroscopy Group at the Max Planck Institute in Mainz, Germany (key collaborators Prof. Dr. Mischa Bonn and Dr. Tobias Weidner). In the summer of 2012 the researchers will have a two-week planning visit to discuss in detail a new computational methodology for coupling computer simulations with protein-surface experiments. The interactions between an adsorbed protein or enzyme and a surface are critical to controlling the orientation and stability of this interface. To name only a few examples, protein-surface interactions govern biomaterial function, sensors and biofuel cells. In spite of this great importance, we currently do not have the ability to determine the molecular-scale structural details of these systems. It is believed that the proposed molecular dynamics (MD) based simulation approaches of protein/surface interactions can tightly couple with the techniques used by the experimental group at MPI Mainz. Combining these approaches holds great potential, but a short planning visit is required in order to identify specific model systems and funding opportunities.