Molecular Visualization and Modeling of Proteins at Interfaces

Missouri University Of Science And Technology, Rolla MO

Investigators

Abstract

The goal of this project is to develop a comprehensive model of protein adsorption at solid/liquid interfaces, based on statistical mechanics and supported by experimental data. This model will be used to calculate protein density profiles and orientations at solid surfaces. Four new aspects of this research include the following: (1) the solvent (water) will be treated explicitly in order to capture solvent mediated forces, (2) finite concentrations (as opposed to infinite dilution) of proteins and peptides will be studied, (3) both conformational changes induced by the surface and sequential adsorption of various proteins will be investigated, and (4) experiments with deuterated block polypeptides will be performed to provide direct evidence of layer thickness, gross morphology and orientation, as well as indirect evidence of surface-induced conformational changes. The results of this research could provide useful information for many important application including, as examples: (a) cell adhesion on implants, the clogging of artificial arteries, and haemofiltration membranes, (b) the fouling of biosensor membranes, and (c) the fouling of heat exchangers in food processing operations and membranes in protein purification devices.