Doctoral thesis of Philosophy: Computational studies of neuroactive peptides for treating neurological disorders and disease

The thesis is structured as follows: In Chapter 1, the scientific literature is summarized within the scope of this study. Chapter 2 provides a comprehensive overview of the principles of the applied computational approaches in this study. Chapter 3 identifies the important residues of the LsIA/α7 nAChR complex that affect the interactions between the toxin and the membrane protein due to C-terminal carboxylation of LsIA. The effects of C-terminal modification of LsIA on interactions with α3β2 nAChR, involved in cardiovascular diseases, were also investigated in Chapter 4. Chapter 5 provides basic insights into the binding site of Cav3.2 and the residues interacting with μ-conotoxins. Chapter 6 summarises the main findings in this thesis and provides further research directions that need to be focused on.