TOWARD REALISTIC MODELING OF DYNAMIC PROCESSES IN CELL SIGNALING: QUANTIFICATIO

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 区分体内分子过程和体外生化实验的主要因素之一是细胞内大分子拥挤所产生的环境的影响。因此，为了实现基于生化数据的活细胞过程的真实建模，有必要考虑这些影响。我们正在开发一种基于布朗动力学模拟的协议，以表征和量化各种形式的拥挤对几种蛋白质模型中扩散和双分子结合的影响，从简单的硬球模型到全原子蛋白质。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. One of the major factors distinguishing molecular processes in vivo from biochemical experiments in vitro is the effect of the environment produced by macromolecular crowding in the cell. To achieve a realistic modeling of processes in the living cell based on biochemical data it becomes necessary, therefore, to consider such effects. We are developing a protocol based on Brownian dynamics simulation to characterize and quantify the effect of various forms of crowding on diffusion and bimolecular association in several models of proteins, from simple hard sphere model to all-atom proteins.