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

子细胞过程的整合模型：应用于突触行为

• 批准号: 7955219
• 负责人: JAMES ANDREW MCCAMMON
• 金额: $ 29.14万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN DIEGO
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-05-01 至 2010-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7955219
• 关键词: AIDS/HIV problem; Acetylcholinesterase; Biomedical Computing; Cholinergic Receptors; Computer Retrieval of Information on Scientific Projects Database; Computer software; Diffusion; Disease; Electrostatics; Funding; Grant; Institution; Kinetics; Malignant Neoplasms; Mechanics; Methods; Modeling; Molecular Models; Pharmacologic Substance; Process; Research; Research Personnel; Resources; Source; Synapses; United States National Institutes of Health; drug discovery; molecular modeling; nervous system disorder; novel; simulation; theories

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 neurological diseases, and for other diseases including HIV/AIDS and cancer.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 正在创建多尺度仿真方法，并应用于突触活动的研究和新药的发现。 对于突触活性，模拟包括乙酰胆碱酯酶（ACHE）的QM/MM研究，对ACH的动力学分析和ACH受体活性以及对模型突触中所有这些成分的综合分析。 这些模拟取决于分子建模的新颖理论和软件，包括用于超分子量表的静电，扩散，力学和流体动力学建模的高级方法。 这些相同的方法是以新颖的方式使用的，以促进发现神经系统疾病的药物，以及包括艾滋病毒/艾滋病和癌症在内的其他疾病。