Computer Simulation of Protein Adsorption to a Material Surface in Aqueous Solution: Biomaterials Modeling of a Ternary System

Abstract

Biomaterals are often in contact with the body or body fluids, so interfacial phenomena, especially protein adsorption, control essential parameters, such as biocompatability and bioreactivity. In addition, optimization of biotechnology tools such as DNA/protein microarrays and microfluidic systems will also require a mechanistic understanding of how biological macromolecules interact with materials surfaces. Thus, atomistic characterization of structure−function relationships at the interface between biological macromolecules and materials surfaces will be crucial to the future development of an enormous range of bioengineering and biotechnology applications. We have used standardized computer modeling software to simulate protein adsorption to a materials surface in water. Molecular dynamics and local minimization were employed to simulate a multicomponent system in which a hydrated protein, bovine pancreatic trypsin inhibitor (BPTI), encounters an MgO surface in pure water. It is known that soluble pro...