Project Abstract:

Biological membrane is an essential component of all living cells. Drug agents may have harmful side effect on the bio-membrane and affect its functions related on. Its interactions with biomembrane received increasing interests in recent years. Lipid bilayer is usually treated as a simplified structure of bio-membrane. Due to the flexible nature of lipid molecules and the complex hydrophilic and hydrophobic interactions, computer simulation has emerged as a critical tool for modeling the lipid bilayer. This project adopts molecular dynamics simulation method to investigate structural properties of lipid bilayer that are temperature and pressure dependent, the interaction between lipid molecules and water, ion binding effects on the lipid bilayer, and the interactions between a few drug agents and lipid bilayers. A consistent force field has been setup for the targeted molecules.