Molecular dynamics computer simulations of lipid bilayers containing cholesterol

This thesis presents my research on molecular dynamics (MD) simulations of lipid bilayers. Some of the simulations were done on lipid bilayers containing one lipid component, while others were on lipid bilayers containing cholesterol and different species of lipids. The impetus behind these simulations is to use MD simulation technique to help understand the mechanism of "rafts" formation in model membranes, in which cholesterol molecules play an important role. Main results include: comparisons of structural properties of bilayers with and without cholesterol; hydrogen bonding network in bilayers containing cholesterol; saturated and unsaturated lipid tails' distribution around cholesterol; interaction potential energy distributions of cholesterol molecules with neighboring lipids; free energy calculation of transfer cholesterol between different lipid bilayers. One of the chapters will be dedicated to the dynamics of water molecules in bilayers with different hydration levels.