Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights

Abstract

The composition of the cell membrane and its physicochemical properties vary across species and conditions. Antimicrobial peptides exploit these differences to selectively attack and destroy pathogens and pathological cells without affecting the host. Despite having been studied experimentally for decades, there are aspects of their interaction with membranes that remain beyond the reach of current methods. This work investigates antimicrobial peptides from a computational perspective, particularly through Molecular Dynamics simulations and data-driven methods, in order to determine whether the results of systematic simulation of peptide-membrane systems can provide a basis for developing predictive models of the structures that peptides adopt upon membrane interaction and of their potential antimicrobial activity.