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

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。 正在创建多尺度模拟方法，并将其应用于突触活动的研究和新药的发现。在突触活动方面，模拟包括对乙酰胆碱酯酶(AChE)的QM/MM研究，AChE动力学和ACh受体活性的分析，以及对模型突触中所有这些成分的综合分析。这些模拟依赖于分子建模的新理论和软件，包括在超分子尺度上对静电学、扩散、力学和流体动力学进行建模的先进方法。这些同样的方法也被用在新的方式上，以促进发现治疗神经系统疾病以及包括艾滋病毒/艾滋病和癌症在内的其他疾病的药物。

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.