Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia.
Institute for Condensed Matter Physics NASU, 79011 Lviv, Ukraine.
Biomolecules. 2023 Nov 24;13(12):1703. doi: 10.3390/biom13121703.
Protein molecules associate in solution, often in clusters beyond pairwise, leading to liquid phase separations and high viscosities. It is often impractical to study these multi-protein systems by atomistic computer simulations, particularly in multi-component solvents. Instead, their forces and states can be studied by liquid state statistical mechanics. However, past such approaches, such as the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, were limited to modeling proteins as spheres, and contained no microscopic structure-property relations. Recently, this limitation has been partly overcome by bringing the powerful Wertheim theory of associating molecules to bear on protein association equilibria. Here, we review these developments.
蛋白质分子在溶液中相互结合，通常形成超出二聚体的聚集体，导致液相分离和高黏度。通过原子计算机模拟研究这些多蛋白系统通常是不切实际的，特别是在多组分溶剂中。相反，可以通过液态统计力学来研究它们的力和状态。然而，过去的这种方法，如 Derjaguin-Landau-Verwey-Overbeek（DLVO）理论，仅限于将蛋白质建模为球体，并且没有微观结构-性质关系。最近，通过将关联分子的强大 Wertheim 理论应用于蛋白质缔合平衡，部分克服了这一限制。在这里，我们回顾了这些进展。
