Molecular simulation of model membranes

Biological membranes, which could be found in all living cells, are a vital part of the living structure and a factor that keeps a living structure alive. They act as a thin barrier that seperate the outer media from the inner organelles. For this reason, determining the functions of these structures is highly important. In model membrane systems, it is known that temperature and amount of drug-active agents change the properties and behaviour of the structure. Considering all these reasons, the purpose of this study is to create the membrane system from dipalmitoyl phosphatidylcholine (DPPC) molecules in water and to carry out the energy minimisation of this membrane system. In accordance with this purpose, a single DPPC molecule is studied with the method B3LYP/6-31G(d) of density functional theory in gas phase and water medium, with Gaussian programme. Some properties like geometrical parameters, vibrational frequencies and electrical band gap are calculated and effect of solvent is evaluated as well. Afterwards, a bilayer created from seventy two DPPC molecules put into water medium and calculated via molecular dynamic methods using NAMD programme. Some properties like area per lipid and membrane thickness are calculated and compared with literature. Due to the complexity of real biological membranes, studying model membranes created from one or more lipid types can path way to obtain physical informations about these systems, to discover the reasons of multiple diseases and to understand the drug-lipid interaction for treatment.