Theoretical Investigations of the Interactions Between Peptides and Inorganic Surfaces

In this work, an effective implicit surface model (EISM) is introduced, calibrated, and used to reproduce experimental and theoretical binding affinities of peptides to inorganic surfaces. Next, this model is used for theoretical peptide design. Also, an anlytical model explaining the binding process of peptides to magnetite nanoparticles mediated by a buffer is proposed. Finally, quantum-chemical calculations are performed to ivnestigate the electronic structure of magnetite.