Process & Energy Department , Delft University of Technology , Leeghwaterstraat 39 , 2628 CB Delft , The Netherlands.
GlaxoSmithKline Consumer Healthcare , 184 Liberty Corner Road , Suite 200, Warren , New Jersey 07059 , United States.
J Phys Chem B. 2018 Mar 29;122(12):3113-3123. doi: 10.1021/acs.jpcb.8b00747. Epub 2018 Mar 20.
The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. These phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding.
通过分子动力学模拟研究了凝胶相中多组分磷脂双层的渗透性。通过比较含有不同量的柔软剂异硬脂酸异硬脂酯或长链醇（十二醇、十八醇或二十四醇）分子的多个混合组分双层，探究了不同分子的物理作用。渗透性既取决于尾部堆积密度，又取决于脂质头基与水之间的氢键。虽然向凝胶相 DSPC 双层中添加柔软剂或醇分子可以增加尾部堆积密度，但也会破坏氢键网络，从而增加界面水的动力学。这些现象对双层渗透性有相反的影响，渗透性取决于增强的尾部堆积和减少的氢键之间的平衡。
