Center for Multiscale Theory and Simulation

多尺度理论与模拟中心

• 批准号: 1136709
• 负责人: Gregory Voth
• 金额: $ 150万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-01 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1136709&HistoricalAwards=false
• 关键词: Center; Multiscale; Theory; Simulation

The Center for Multiscale Theory and Simulation led by Professor Gregory Voth from the University of Chicago will focus on the development of a novel, powerful, and integrated theoretical and computational capability for the description of biomolecular processes across multiple and connected scales, starting from the molecular scale and ending at the cellular scale. The primary goal is to provide a new cyberinfrastructure enabled framework to help connect molecular properties and concepts (i.e. "chemistry") with key features of cellular biology occurring at much larger length and time scales, the latter being assembled by the molecular building blocks from the former. This project is therefore devoted to the development of a transformative theoretical and computer simulation paradigm that will help to better reveal and exploit the molecular-level chemical features that define the functional behavior of cellular systems. The project will provide a new theoretical and computational tool for the molecular scientist working at the interdisciplinary interface with cellular biology, while at the same time serving to broaden the understanding of molecular-level (chemical) processes within the biological context. This project will also have considerable technological spin-off potential in terms of new computer modeling tools relevant to biotechnology, such as the development of new pharmaceutical treatments and biomaterials.This Center will broaden its impact in the scientific and educational communities through technological innovation, education, and outreach. Innovations in computational software will be disseminated through partnerships with pharmaceutical and biotechnology companies to aid development of anti-cancer solutions and drug design. The Center's educational and training activities will span chemistry and biology through co-mentoring, new undergraduate and graduate curricula, widely-disseminated workshops, and supplemental training at Argonne National Laboratory. Its broadening participation plan includes pro-active recruitment to identify future graduate students and summer research experiences for undergraduates. Public outreach will be developed with the Chicago Council on Science and Technology.The Center for Multiscale Theory and Simulation is funded as part of the Centers for Chemical Innovation

由芝加哥大学的格里高利·沃斯（Gregory Voth）教授领导的多尺度理论与仿真中心将重点介绍一种新颖，有力和综合的理论和计算能力，以描述跨多个和连接量表的生物分子过程的描述，从分子尺度开始，以细胞尺度结束。 主要目标是提供一个新的网络基础设施框架，以帮助将分子特性和概念（即“化学”）连接到更大的长度和时间尺度上的细胞生物学的关键特征，后者由前者的分子构建块组装而成。 因此，该项目致力于开发变革性的理论和计算机模拟范式，该范式将有助于更好地揭示和利用定义细胞系统功能行为的分子级化学特征。该项目将为在跨学科界面与细胞生物学工作的分子科学家提供新的理论和计算工具，同时拓宽了对生物学环境中分子级（化学）过程的理解。该项目还将在与生物技术相关的新计算机建模工具方面具有巨大的技术衍生潜力，例如开发新的药物治疗和生物材料。该中心将通过技术创新，教育和外展扩大其对科学和教育社区的影响。 计算软件的创新将通过与药物和生物技术公司的合作伙伴关系来传播，以帮助开发抗癌解决方案和药物设计。该中心的教育和培训活动将通过共同注册，新的本科和研究生课程，广泛启用的研讨会以及在Argonne National实验室进行补充培训来涵盖化学和生物学。 它的扩大参与计划包括积极招聘，以确定未来的研究生和本科生的夏季研究经验。 芝加哥科学与技术委员会将开发公共宣传。多尺度理论与仿真中心作为化学创新中心的一部分资助