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 Gregory Voth 教授领导的多尺度理论与模拟中心将重点开发一种新颖、强大且集成的理论和计算能力，用于从分子开始，跨多个相互关联的尺度描述生物分子过程。规模并以细胞规模结束。 主要目标是提供一个新的网络基础设施支持框架，以帮助将分子特性和概念（即“化学”）与在更大的长度和时间尺度上发生的细胞生物学的关键特征联系起来，后者是由来自以前的。 因此，该项目致力于开发变革性的理论和计算机模拟范式，这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水平化学特征。该项目将为从事细胞生物学跨学科接口工作的分子科学家提供新的理论和计算工具，同时有助于扩大对生物背景下分子水平（化学）过程的理解。该项目在与生物技术相关的新计算机建模工具方面也将具有相当大的技术副产品潜力，例如新药物治疗和生物材料的开发。该中心将通过技术创新、教育扩大其在科学和教育界的影响力。和外展。 计算软件的创新将通过与制药和生物技术公司的合作来传播，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指导、新的本科生和研究生课程、广泛传播的研讨会以及阿贡国家实验室的补充培训，涵盖化学和生物学。 其扩大参与计划包括积极招募以确定未来的研究生和为本科生提供暑期研究经验。 将与芝加哥科学技术委员会共同开展公共宣传活动。多尺度理论与模拟中心作为化学创新中心的一部分获得资助