Investigating Magainin through Computational Molecular Modeling

Abstract

Magainin is a 23-residue, helical, antimicrobial peptide found in the skin of the Xenopus laevis, also known as the African Clawed Frog. Magainin is important because it can disrupt electrochemical gradients in the cell membranes of many bacteria, tumors, and fungi, which is extremely useful in pharmaceuticals for killing these organisms. Understanding how Magainin interacts with cell membranes is an important part of understanding how it could work medicinally, and one of the best ways to understand these reactions is through computational protein modeling. Ten membrane protein systems containing Magainin and a membrane bilayer were constructed to analyze Magainin’s behavior and interactions with a model for the outer skin membrane. These systems were simulated by a supercomputer for about 300 ns each to allow the peptide to fully interact with the membrane bilayer. Now that the simulations have been completed, they are being analyzed to determine exactly what patterns of behavior were exhibited by Magainin when placed near a model skin membrane.