Highlights of our Work
High-density lipoproteins, otherwise known as the "good cholesterol", are the body's way of naturally removing cholesterol in the blood stream. Since lipid and cholesterol molecules are not soluble in blood, lipoproteins are needed to collect and transport them. The proteins wrap themselves around the hydrophobic portions of lipids and cholesterol, effectively shielding them from the aqueous environment and allowing them to be transported through the bloodstream to the liver for degradation. High-density lipoproteins exhibit a variety of shapes and sizes and presently cannot be imaged through experimental observations. Computational methods, however, can provide detailed images of high-density lipoprotein particles, even showing how these particles form in the body. As recently reported (article 1, article 2), so-called coarse-grained molecular dynamics simulations using NAMD discovered how lipid molecules are corralled by lipoproteins to form disc-like high-density lipoprotein particles. The simulations show in remarkable detail the aggregation of proteins and lipids, starting from a random arrangement of lipids that are mopped-up by two lipoproteins, eventually forcing the lipids into a disc-shape surrounded on its circumference by belt-like lipoproteins. For more information, see our webpages on HDL & nanodiscs and coarse-grained modeling.