Huang Xuhui, Zhou Ruhong, Berne Bruce J
Department of Chemistry, Columbia University, New York, New York 10027, USA.
J Phys Chem B. 2005 Mar 3;109(8):3546-52. doi: 10.1021/jp045520l.
We perform molecular dynamics simulations of the hydrophobic collapse of two paraffin plates to examine how the collapse is mediated by realistic paraffin-water attractive van der Waals forces. We explore several aspects of the drying transition between the plates, including the critical separation for drying and the critical size of the vapor bubble required for the nucleation of the drying event. We also investigate the kinetics of hydrophobic collapse and find that the hydrophobic collapse occurs in about 100 ps. We compare these results with the simulations with the plate-water van der Waals attractions turned off and with recent results on the hydrophobic collapse of multidomain proteins. Last, we discuss the relationship among the dewetting transition critical distance, van der Waals potential well depth, and water contact angle on solute surface using a simple macroscopic theory.
我们对两块石蜡板的疏水塌缩进行了分子动力学模拟,以研究这种塌缩是如何由实际的石蜡 - 水吸引范德华力介导的。我们探讨了板间干燥转变的几个方面,包括干燥的临界间距以及干燥事件成核所需的蒸汽泡的临界尺寸。我们还研究了疏水塌缩的动力学,发现疏水塌缩发生在大约100皮秒内。我们将这些结果与关闭板 - 水范德华吸引力的模拟结果以及多结构域蛋白质疏水塌缩的最新结果进行了比较。最后,我们使用一个简单的宏观理论讨论了去湿转变临界距离、范德华势阱深度和溶质表面水接触角之间的关系。