Atomistic modelling of the effects of protein adsorption on the (100) MgO surface

Abstract

In this work, a first atomistic approach to describe the processes taking place on an oxide-electrolyte interface due to the presence of a complex molecule such a protein is reported. A brief description of the classical approach is given. The spatial distributions of molecules and charges are reproduced using molecular dynamics techniques. Potential curves and Debye lengths determined in our simulations seem to agree with those calculated using clas­sical models. Our results show that a small protein, the bovine pancreatic trypsin inhibitor (BPTI), can generate a potential shift across the interface. Even more, the Debye length is modified by the presence of the protein.