一种用于模拟蛋白质复合物组装动力学的多尺度计算模型。
A Multiscale Computational Model for Simulating the Kinetics of Protein Complex Assembly.
作者信息
Chen Jiawen, Wu Yinghao
机构信息
Department of Systems and Computational Biology, Albert Einstein College of Medicine, Bronx, NY, USA.
出版信息
Methods Mol Biol. 2018;1764:401-411. doi: 10.1007/978-1-4939-7759-8_26.
Proteins fulfill versatile biological functions by interacting with each other and forming high-order complexes. Although the order in which protein subunits assemble is important for the biological function of their final complex, this kinetic information has received comparatively little attention in recent years. Here we describe a multiscale framework that can be used to simulate the kinetics of protein complex assembly. There are two levels of models in the framework. The structural details of a protein complex are reflected by the residue-based model, while a lower-resolution model uses a rigid-body (RB) representation to simulate the process of complex assembly. These two levels of models are integrated together, so that we are able to provide the kinetic information about complex assembly with both structural details and computational efficiency.
蛋白质通过相互作用形成高阶复合物来实现多种生物学功能。尽管蛋白质亚基组装的顺序对于其最终复合物的生物学功能很重要，但近年来这一动力学信息相对较少受到关注。在此，我们描述了一个可用于模拟蛋白质复合物组装动力学的多尺度框架。该框架中有两个层次的模型。基于残基的模型反映了蛋白质复合物的结构细节，而较低分辨率的模型则使用刚体（RB）表示来模拟复合物的组装过程。这两个层次的模型整合在一起，使我们能够在具备结构细节的同时提供关于复合物组装的动力学信息，并兼顾计算效率。
Zotero 插件