Cui Qiang, Karplus Martin
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706, USA.
Protein Sci. 2008 Aug;17(8):1295-307. doi: 10.1110/ps.03259908. Epub 2008 Jun 17.
Although phenomenlogical models that account for cooperativity in allosteric systems date back to the early and mid-60's (e.g., the KNF and MWC models), there is resurgent interest in the topic due to the recent experimental and computational studies that attempted to reveal, at an atomistic level, how allostery actually works. In this review, using systems for which atomistic simulations have been carried out in our groups as examples, we describe the current understanding of allostery, how the mechanisms go beyond the classical MWC/Pauling-KNF descriptions, and point out that the "new view" of allostery, emphasizing "population shifts," is, in fact, an "old view." The presentation offers not only an up-to-date description of allostery from a theoretical/computational perspective, but also helps to resolve several outstanding issues concerning allostery.
尽管解释变构系统协同性的现象学模型可以追溯到60年代早期和中期（例如，KNF模型和MWC模型），但由于最近的实验和计算研究试图在原子水平上揭示变构实际上是如何起作用的，因此人们对该主题重新产生了兴趣。在这篇综述中，我们以我们小组进行过原子模拟的系统为例，描述了目前对变构的理解，即这些机制如何超越经典的MWC/鲍林 - KNF描述，并指出强调“群体转移”的变构“新观点”实际上是一种“旧观点”。本报告不仅从理论/计算角度提供了变构的最新描述，还有助于解决有关变构的几个突出问题。
