Center for Multiscale Theory and Simulation

由芝加哥大学格雷戈里·沃斯教授领导的多尺度理论和模拟中心将致力于开发一种新颖、强大和集成的理论和计算能力，以描述从分子尺度到细胞尺度的多个相互关联的尺度上的生物分子过程。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”)与在更长时间和更长时间尺度上发生的细胞生物学的关键特征联系起来，后者由前者的分子构件组装而成。因此，该项目致力于开发一种变革性的理论和计算机模拟范例，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的化学特征。该项目将为从事细胞生物学跨学科界面工作的分子科学家提供一个新的理论和计算工具，同时有助于拓宽对生物学背景下分子水平(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相当大的技术衍生潜力，如开发新的药物治疗和生物材料。该中心将通过技术创新、教育和推广扩大其在科学和教育界的影响。计算软件的创新将通过与制药和生物技术公司的合作伙伴关系来传播，以帮助抗癌解决方案的开发和药物设计。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、广泛传播的讲习班以及在阿贡国家实验室的补充培训，涵盖化学和生物领域。其扩大的参与计划包括主动招聘，以确定未来的研究生和本科生的暑期研究经验。将与芝加哥科学和技术委员会开展公众宣传。多尺度理论和模拟中心是化学创新中心的一部分

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