INTEGRATIVE MODEL OF SUBCELL PROCESSES: APPL TO SYNAPTIC ACT & PHARM DISCOVERY

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。 多尺度模拟方法正在被创建并应用于突触活动的研究和新药的发现。 对于突触活动，模拟包括乙酰胆碱酯酶（AChE）的QM/MM研究，AChE的动力学和ACh受体的活性的分析，以及在模型突触中的所有这些组件的综合分析。 这些模拟依赖于新的理论和软件的分子建模，包括先进的方法建模的静电，扩散，力学和流体力学在超分子尺度。 这些相同的方法以新的方式用于促进神经系统疾病和其他疾病（包括艾滋病毒/艾滋病和癌症）药物的发现。

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. Multiscale simulation methods are being created and applied to the study of synaptic activity and the discovery of new pharmaceuticals. For synaptic activity, the simulations include QM/MM studies of acetylcholinesterase (AChE), analysis of the kinetics of AChE and the activity of ACh receptors, and integrated analyses of all of these components in model synapses. These simulations depend on novel theory and software for molecular modeling, including advanced methods for the modeling of electrostatics, diffusion, mechanics, and hydrodynamics at the supramolecular scale. These same methods are used in novel ways to facilitate discovery of drugs for neurologic diseases, and for other diseases including HIV/AIDS and cancer.