Biomolecular processes related to the interaction of proteins, AuNPs and biological membranes are studied in this thesis. In particular, computational methods were developed, implemented and validated. To characterize the influence of antimicrobial peptides and AuNPs on a membrane, black lipid bilayer experiments were performed. To understand interactions of certain AuNPs with the hERG ion channel, complex formation between these two was studied using atomistic simulations