Molecular Dynamics Study on the Effects of Chain Branching on the Physical Properties of Lipid Bilayers: 2. Permeability

摘要: We studied the effects of chain branching on water and nonionic (neutral) solute permeability lipid bilayers in a molecular dynamics simulation comparing two bilayers:  dipalmitoylphosphatidylcholine (DPPC) diphytanoylphosphatidylcholine (DPhPC). The calculated free energy profiles several neutral molecules across membranes showed that caused no significant changes solubility these inside membrane core. However, an analysis cavity distribution each bilayer systems demonstrated branch-chained DPhPC had, compared with straight-chained DPPC bilayer, relatively small discrete volume hydrophobic part. This suggests penetrants have lower rate diffusion bilayers. Actually, local coefficients than membrane. low penetrant mobility ...