TOWARD REALISTIC MODELING OF DYNAMIC PROCESSES IN CELL SIGNALING: QUANTIFICATIO

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 区分体内分子过程与体外生物化学实验的主要因素之一是细胞中大分子拥挤产生的环境效应。为了实现一个现实的建模过程中的活细胞的基础上的生化数据，它成为必要的，因此，考虑这样的影响。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在几种模型的蛋白质中的扩散和双分子缔合的影响，从简单的硬球模型到全原子蛋白。

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.