Functioning of efflux systems in Gram-negative bacteria Determinants of the compound-efflux system interactions Action of inhibitors on efflux systems Structural and dynamical features of the efflux systems
TatA Assembly of the TatA system Study of the dynamical features of the charge zipper
Methods Setup of a kinetic Monte Carlo (KMC) scheme to study the flux of antibiotics through porins and efflux systems Setup of protocol to integrate MD results in a ligand-based approach
Viral inhibitors Interactions of selected compounds with RNA-dependent RNA polymerases (RdRps) of HCV and BVDV Assessment of the role of mutations in RdRps Antimicrobial peptides
Interactions of antimicrobial peptides with membranes: structure and dynamics Interactions between antimicrobial peptides in the presence of different membranes Protein-protein interactions Effects of mutations
