Department of Chemistry, Multiscale Research Institute of Complex Systems and Institute of Biomedical Sciences, Fudan University, Shanghai 200438, China.
Phys Chem Chem Phys. 2021 Jan 21;23(2):777-784. doi: 10.1039/d0cp05818a.
Intrinsically disordered proteins (IDPs) play important roles in cellular functions. The inherent structural heterogeneity of IDPs makes the high-resolution experimental characterization of IDPs extremely difficult. Molecular dynamics (MD) simulation could provide the atomic-level description of the structural and dynamic properties of IDPs. This perspective reviews the recent progress in atomic MD simulation studies of IDPs, including the development of force fields and sampling methods, as well as applications in IDP-involved protein-protein interactions. The employment of large-scale simulations and advanced sampling techniques allows more accurate estimation of the thermodynamics and kinetics of IDP-mediated protein interactions, and the holistic landscape of the binding process of IDPs is emerging.
无规卷曲蛋白（IDPs）在细胞功能中发挥着重要作用。IDPs 固有的结构异质性使得对 IDPs 的高分辨率实验特性描述变得极其困难。分子动力学（MD）模拟可以提供 IDPs 的结构和动态特性的原子级描述。本文综述了原子 MD 模拟研究 IDPs 的最新进展，包括力场和采样方法的发展，以及在涉及 IDP 的蛋白质-蛋白质相互作用中的应用。大规模模拟和先进采样技术的应用可以更准确地估计 IDP 介导的蛋白质相互作用的热力学和动力学，并且 IDPs 结合过程的整体情况正在显现。
