Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United-Atom Force-Field
Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United-Atom Force-Field
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DOI：
10.1021/acs.jpcb.6b03030
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发表时间：
2016-08-25
影响因子：
3.3
通讯作者：
Berkowitz, Max L.
中科院分区：
文献类型：
--
作者：
Goliaei, Ardeshir;Lau, Edmond Y.;Berkowitz, Max L.
为了利用分子动力学模拟技术研究泊洛沙姆分子与脂类双层分子间的相互作用，在联合原子分辨率下，我们将GROMOS力场扩大到包括泊洛沙姆在内。通过计算P85和P188在水中溶解的两种泊洛沙姆分子的回转半径和考虑泊洛沙姆分子在空气/水界面的密度分布，验证了力场的正确性。我们模拟的重点是研究泊洛沙姆和脂质双分子层之间的相互作用。在水/脂双层界面，我们观察到所研究的两种泊洛沙姆，P85和P188，都表现出表面活性剂的行为：泊洛沙姆的亲水性片段被吸附在极性界面，而它们的疏水片段穿透界面进入脂类双层的脂肪尾区。我们还观察到，当P85和P188泊洛沙姆与破损的含有孔洞的膜相互作用时，共聚物的疏水嵌段在孔洞附近穿透到膜内并压缩膜。由于这种压缩，水分子从毛孔中排出。
To study the interaction between poloxamer molecules and lipid bilayers using molecular dynamics simulation technique with the united-atom resolution, we augmented the GROMOS force-field to include poloxamers. We validated the force-field by calculating the radii of gyration of two poloxamers,P85 and P188, solvated in water and by considering the poloxamer density distributions at the air/water interface. The emphasis of our simulations was on the study of the interaction between poloxamers and lipid bilayer. At the water/lipid bilayer interface, we observed that both poloxamers studied, P85 and P188, behaved like surfactants: the hydrophilic blocks of poloxamers became adsorbed at the polar interface, while their hydrophobic block penetrated the interface into the aliphatic tail region of the lipid bilayer. We also observed that when P85 and P188 poloxamers interacted with damaged membranes that contained pores, the hydrophobic blocks of copolymers penetrated into the membrane in the vicinity of the pore and compressed the membrane. Due to this compression, water molecules were evacuated from the pore.