Joint IRB-BSC Computational Biology Programme, Institute of Research in Biomedicine, Parc Científic de Barcelona, Baldiri Reixac 10, Barcelona 08028, Spain.
Structure. 2010 Nov 10;18(11):1399-409. doi: 10.1016/j.str.2010.07.013.
More than 1700 trajectories of proteins representative of monomeric soluble structures in the protein data bank (PDB) have been obtained by means of state-of-the-art atomistic molecular dynamics simulations in near-physiological conditions. The trajectories and analyses are stored in a large data warehouse, which can be queried for dynamic information on proteins, including interactions. Here, we describe the project and the structure and contents of our database, and provide examples of how it can be used to describe the global flexibility properties of proteins. Basic analyses and trajectories stripped of solvent molecules at a reduced resolution level are available from our web server.
已经通过最先进的在近生理条件下的原子分子动力学模拟，得到了 1700 多条来自蛋白质数据库（PDB）中单体可溶性结构的蛋白质轨迹。这些轨迹和分析被储存在一个大型数据仓库中，可以查询蛋白质的动态信息，包括相互作用。在这里，我们描述了这个项目以及我们数据库的结构和内容，并提供了一些如何使用它来描述蛋白质整体灵活性的示例。基本分析和在降低分辨率水平下去除溶剂分子的轨迹可以从我们的网络服务器上获得。
