Marrink Siewert-Jan, Tieleman D Peter
Department of Biophysical Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands.
Biophys J. 2002 Nov;83(5):2386-92. doi: 10.1016/s0006-3495(02)75252-1.
We report a molecular dynamics simulation of the phase transition of monoolein from an inverted cubic phase to an inverted hexagonal phase. The transition proceeds via an intermediate structure consisting of water channels in a cubic geometry, in agreement with the predictions of the modified stalk theory (Siegel, 1999). Two mechanisms are identified by which the topology changes during the transition. Bilayer fusion proceeds via the formation of trans-monolayer contacts, whereas bilayer rupture is observed as a gradual thinning of each monolayer.
我们报道了单油酸甘油酯从反立方相到反六方相相变的分子动力学模拟。该转变通过由立方几何结构中的水通道组成的中间结构进行，这与修正茎理论（西格尔，1999年）的预测一致。确定了两种在转变过程中拓扑结构发生变化的机制。双层融合通过形成跨单层接触进行，而双层破裂表现为每个单层的逐渐变薄。
