Recent advances in atomic molecular dynamics simulation of intrinsically disordered proteins
Recent advances in atomic molecular dynamics simulation of intrinsically disordered proteins
复制标题
本质无序蛋白质原子分子动力学模拟的最新进展
DOI：
10.1039/d0cp05818a
复制
发表时间：
2021
影响因子：
3.3
通讯作者：
Wang Wenning
中科院分区：
文献类型：
--
作者：
Wang Wenning
内在无序蛋白（IDP）在细胞功能中发挥着重要作用。 IDP 固有的结构异质性使得 IDP 的高分辨率实验表征变得极其困难。分子动力学（MD）模拟可以提供 IDP 结构和动态特性的原子级描述。本视角回顾了 IDP 原子 MD 模拟研究的最新进展，包括力场和采样方法的发展，以及 IDP 涉及的蛋白质-蛋白质相互作用中的应用。大规模模拟和先进采样技术的使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 IDP 结合过程的整体景观正在出现。
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.