Department of Physics, Drexel University, Philadelphia, Pennsylvania, 19010.
Protein Sci. 2018 Jul;27(7):1286-1294. doi: 10.1002/pro.3419. Epub 2018 Jun 13.
For solid phase self assembly into crystals or large diameter polymers, the presence of a liquid-liquid demixing transition has been known to have an accelerating effect on the nucleation process. We present a novel approach to the description of accelerated nucleation in which the formation of solid phase aggregates and liquid-like aggregates compete as parallel pathways to formation of dense phases. The central idea is that the small aggregates that would ultimately form the liquid phase are sufficiently labile to sample the configurations that would form the solid, so that the growing cluster begins as a liquid, and switches into growth as a solid when the aggregates have equal free energies. This can accelerate the reaction even when the liquid-demixed state is thermodynamically unfavorable. The rate-limiting barrier is therefore the energy at which there is a transition between liquid and solid, and the effective nucleus size is then concentration independent, even though for both nucleated demixing and nucleated crystallization, the nucleus size does depend on concentration. These ideas can be expressed in a chemical potential formalism that has been successfully used in nucleation of sickle hemoglobin, but not to our knowledge previously employed in describing LLD processes. The method is illustrated by considering existing data on Lysozyme.
对于固相自组装成晶体或大直径聚合物,众所周知,液-液相分相转变对成核过程具有加速作用。我们提出了一种新的方法来描述加速成核,其中固相聚集体和类似液体的聚集体的形成作为形成致密相的平行途径进行竞争。核心思想是,最终形成液相的小聚集体足够不稳定,可以对形成固相的构型进行采样,因此,当聚集体具有相等的自由能时,生长的团簇开始作为液体,然后切换为固体生长。即使液体分相状态在热力学上是不利的,这也可以加速反应。因此,限速屏障是液体和固体之间发生转变的能量,而有效核大小则与浓度无关,尽管对于成核分相和成核结晶,核大小确实取决于浓度。这些想法可以用化学势形式表达,该形式已成功用于镰状血红蛋白的成核,但据我们所知,以前从未用于描述 LLD 过程。通过考虑溶菌酶的现有数据来说明该方法。