The experimental aspects of this work involve the synthesis of biomimetic membranes and their interactions with peptoids through x-ray scattering and fluorescence microscopy (PI: Gidalevitz). Modeling work involves atomistic-level Monte Carlo and Molecular Dynamics simulations of membranes (PI: Scott).
For example, interaction of LL-37, PC-17 and theta-defensin with membrane mimics is probed with surface X-ray scattering and fluorescence microscopy. Molecular simulations are supporting this work, as well as simulations to work out ternary phase diagrams for two ternary lipid mixtures: di-oleoyl phosphatidylcholine-sphingomyelin-cholesterol and palmitoyl-oleoyl phosphatidylcholine-sphingomyelin-cholesterol.
Better understanding of antimicrobial peptides mode of action on molecular level could enhance the design and development of potent alternatives to the conventional antibiotics and antiviral drugs used today. The latter simulations will shed light on the nature of nano-domains in lipid membranes, and is germane to the field of lipid "rafts" in membrane biology.