蛋白质动力学普适特性的物理内涵和应用

Proteins are a kind of macromolecules with great biological importance. Recently, we observed a new characteristic of protein dynamics, which is universal for globular proteins, that is, the proteins behave sensitively as a whole. This kind of character cannot be explained by the classical theory based on stability of proteins, and opens a new window to recognize natural proteins. In our project, we plan to investigate the protein dynamics, focusing on this dynamic characteristic. Through the statistical analysis and molecular simulations, we expect to validate such kind of characteristic for other kinds of proteins (such as intrinsically disordered proteins), to disclose the underlying physics of such kind of dynamics, and to further employ this characteristic as the constraints in simulations, evolution, and designs of proteins. We believe that the knowledge on the universal characteristics of protein dynamics can help us to establish a new paradigm for proteins.

蛋白质是一种重要的生物大分子物质。近来我们发现球蛋白质存在一种新的动力学特性，表现出显著的整体性和敏感性。这种普适特性无法用以稳定性为核心的传统理论解释。这为我们认识自然蛋白质的特性打开了一扇门新的窗口。我们计划围绕蛋白质动力学的这一新特性，运用统计分析和计算模拟等多种手段，完善在不同蛋白质体系(如内禀无序蛋白)中这些新特征的刻画，揭示产生这些特征的物理来源和机制，并将这些新特征应用到分子建模、分子进化分析和分子设计等问题中，实现人们对蛋白质的物理认识的提升。

天然蛋白质体系具有独特的动力学特征。如何针对多种蛋白质体系分析动力学行为的特征、揭示其背后的物理机制，是一个重要的生物物理问题。本项目围绕蛋白质折叠、催化反应以及复杂蛋白质体系，利用计算模拟分析的手段，刻画了蛋白质体系各种不同尺度上的动力学，展示了天然蛋白质的功能动力学的稳定性和高效性，并结合序列分析和简化模型分析等，揭示了影响动力学行为的相互作用特征，为理解天然蛋白质和设计功能蛋白质提供了指导性方向和指标，为我们后续蛋白质研究提供了基础。研究成果发表在Phys.Rev.Lett., Phys.Rev.E等刊物上。