Insights on PUFA-containing lipid membranes probed by MD simulations
Omega-3 polyunsaturated fatty acids (n-3 PUFA) consumed in fish oils are a special class of fatty acid with multiple double (-C=C-) bonds. They are associated with a wide range of health benefits, which indicates they must play a fundamental biological role in the human body that is as yet incompletely understood. The mechanism that we study is the modulation of cell membrane structure they cause when they incorporate into membrane phospholipids. This talk will focus on research applying atomistic molecular dynamics (MD) simulations, a computational method that tracks the trajectories of all the atoms in a small patch of membrane, to study molecular organization in model membranes composed of PUFA-containing phospholipids as a proxy for more complex biological membranes. I will briefly introduce the topics of membrane structure, PUFA and MD simulations. Then I will present results from two projects. In the first project, we analyzed the role that molecular structure plays in vitamin E protecting PUFA-containing phospholipids from oxidation. In the second project, we identified differences in the properties of membranes composed of phospholipids containing the three types of PUFA (DPA, DHA and EPA) found in fish oils. The potential biological consequences of our findings will be discussed.