Computational methods for modeling macromolecular complexes (B09)

B09项目的目标是开发(1)从低温电子显微镜数据重建结构动力学模型的推理方法和(2)用于大分子络合物粗粒度建模的计算方法。为了实现目标(1)，我们将实现各种描述结构动力学的概率模型，并开发采样算法来从3D和2D数据推断运动模型。为了实现目标(2)，我们将在我们的ISD软件中支持生物分子组装的粗粒度表示，并开发用于混合结构数据的刚性和柔性拟合的采样算法。

Project B09 aims to develop (1) inference methods to reconstruct models of structural dynamics from cryo-EM data and (2) computational methods for coarse-grained modeling of macromolecular complexes. To realize aim (1), we will implement various probabilistic models to describe structural dynamics and develop sampling algorithms to infer motion models from 3D and 2D data. To realize aim (2), we will support coarse-grained representations of biomolecular assemblies in our ISD software and develop sampling algorithms for rigid and flexible fitting with hybrid structural data.