Understanding the working mechanism of natural and engineered proteins for cell regulation and biotechnological applications: a molecular dynamics study

This thesis reports on an in-silico investigation of a few proteins whose function takes part in cell regulation. In particular, this work focuses on selected proteins that carry out their tasks by modifying either the concentration or the nature of inorganic ions within the cell. Among them, there are systems so versatile to even allow, upon proper biotechnological modifications, the creation of new macromolecular entities exploitable in contexts not strictly biological. According to the growing interest towards these two classes of systems alike, both natural proteins and engineered protein-based nanodevices have been considered within this work.