Information Technology and Bionics, Pázmány Péter Catholic University, Budapest, Hungary.
Methods Mol Biol. 2020;2112:241-254. doi: 10.1007/978-1-0716-0270-6_16.
Understanding protein function at atomistic detail is not possible without accounting for the internal dynamics of these molecules. Ensemble-based models are based on the premise that single conformers cannot account for all experimental observations on the given molecule. Rather, a suitable set of structures, representing the internal dynamics of the protein at a given timescale, are necessary to achieve correspondence to measurements. CoNSEnsX is a service specifically designed for the investigation of such ensembles for compliance with NMR-derived parameters. In contrast to common structure evaluation tools, all parameters are treated as an average over the ensemble, if are not themselves an ensemble property like order parameters. CoNSEnsX is also capable of selecting a sub-ensemble with increased correspondence to a set of user-defined experimental parameters. CoNSEnsX is available as a web server at http://consensx.itk.ppke.hu , and the full Python source code is available on GitHub.
如果不考虑这些分子的内部动力学，就不可能从原子细节上了解蛋白质的功能。基于集合的模型基于这样一个前提，即单个构象不能解释给定分子的所有实验观察结果。相反，需要一组合适的结构来表示给定时间尺度下蛋白质的内部动力学，以实现与测量结果的一致性。CoNSEnsX 是一项专门设计用于研究此类集合以符合 NMR 衍生参数的服务。与常见的结构评估工具不同，如果参数不是像有序参数那样本身就是集合属性，则所有参数都将作为集合的平均值进行处理。CoNSEnsX 还能够选择与一组用户定义的实验参数具有更高一致性的子集合。CoNSEnsX 可作为网络服务器在 http://consensx.itk.ppke.hu 上使用，完整的 Python 源代码可在 GitHub 上获得。
