The purpose of this research project is to expand the knowledge of the adsorption ofglobular proteins on the biocompatible surface. Work will be performed bidirectional,theoretically with the use of molecular dynamics (MD) and experimentally. An importantaspect of this project is to describe the nature of the interactions that occur between functionalmaterials with different surface properties (the surface charge density, the type of functionalgroups, hydrophobicity of the surface) and protein structures.
Adsorption of protein at solid surfaces plays an important role in different areas ofnatural sciences, including materials science, colloidal science and biophysics.The controlledformation of a bio-film requires a throughout knowledge of the structure of theconstituent protein molecules in relation to their molecular weight, and the ionicstrength and pH of the solutions. The conformation of the protein on the surface and theconformation of the proteins in solution will also affect protein adsorption.
Combining different physicochemical methods gives the possibility to obtainconformations and structure in the bulk and very promising tools for controlling 3D structureat the surface, especially at higher coverages when a flat orientation of anisotropic moleculesis prohibited due to steric interaction (QCM, AFM, SPR, XPS). The goal of the project is tofully understand the mechanisms of protein coating formation and provide the necessaryphysicochemical characterisation of this process. Additionally these studies can lead to theformation of a new technology for the preparation of bioactive surfaces with controlledarchitecture.
Theoretical modeling of biomolecules and in particular fully atomistic moleculardynamics (MD) simulations of proteins has been successfully used to predict proteindynamics and protein adsorption on various surfaces and interfaces. In this project we plan torun fully atomistic MD adsorption simulations which will mimic the accompanyingexperiments. In particular we will simulate protein adsorption on SiO2 and a gold surface.
Results attained in the frame of this scientific project will have fundamental cognitivemeaning, which allows for better understanding of physicochemical mechanisms of theformation of protein layers with controlled architecture and functionality. Our proposedmethodology is in agreement with recent strategies for investigations starting from studies ofproperties at the molecular scale which then work up to objects at the bulk scale.
This project gives new perspectives for the development of novel protein/enzyme immobilization strategies for biomedical or biosensor applications.
