蛋白质溶液相变的离子效应
Ion specific effects on phase transitions in protein solutions
摘要：
最近的蒙特卡罗模拟确定了两个溶菌酶分子在不同水溶液中的平均力势[M. Lund等人，Phys. Rev. Lett. 100，258105（2008）]。该研究涉及显式溶剂和连续模型模拟的组合，并表明由于蛋白质表面上的疏水补丁，存在显着的离子特异性蛋白质-蛋白质相互作用。在本文中，我们使用他们的研究结果，以确定相图溶菌酶的NaCl和碘化钠的水溶液。三个相图中的两个具有稳定的流体-流体临界点，而第三个具有轻微的亚稳态临界点。这是由与排斥相互作用有关的势的第二极值引起的。这种排斥相互作用减小了吸引相互作用的有效范围，并产生亚稳临界点。我们比较这些相图的结果之一，包括离子分散力的模型，但不包含溶剂结构的影响。
英文摘要：
A recent Monte Carlo simulation determined the potential of mean force between two lysozyme molecules in various aqueous solutions [M. Lund et al. Phys. Rev. Lett. 100, 258105 (2008)]. The study involved a combination of explicit solvent and continuum model simulations and showed that there are significant ion-specific protein-protein interactions due to hydrophobic patches on the protein surfaces. In this paper we use the results of their study to determine the phase diagram for lysozyme for aqueous solutions of NaCl and NaI. Two of the three phase diagrams have a stable fluid-fluid critical point, while the third has a slightly metastable critical point. This results from a secondary extremum in the potential associated with a repulsive interaction. This repulsive interaction reduces the effective range of the attractive interaction and produces a metastable critical point. We compare the results of one of these phase diagrams with that for a model that includes ion-dispersion forces, but does not contain solvent structural effects.
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