Center for Multiscale Theory and Simulation

由芝加哥大学的Gregory Voth教授领导的多尺度理论与模拟中心将专注于开发一种新颖、强大、集成的理论和计算能力，用于描述从分子尺度到细胞尺度的跨多个和相互连接的尺度的生物分子过程。主要目标是提供一个新的网络基础设施框架，以帮助连接分子特性和概念(即：“化学”)与细胞生物学的关键特征发生在更大的长度和时间尺度上，后者由前者的分子构建块组装而成。因此，该项目致力于发展一种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界面研究的分子科学家提供新的理论和计算工具，同时拓宽对生物学背景下分子水平（化学）过程的理解。这个项目在与生物技术有关的新的计算机建模工具方面也将具有相当大的技术附带潜力，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、教育和推广扩大其在科学界和教育界的影响。计算软件方面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联合指导、新的本科和研究生课程、广泛传播的研讨会以及在阿贡国家实验室的补充培训，涵盖化学和生物学。其扩大参与的计划包括积极招聘，以确定未来的研究生，并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众宣传活动。多尺度理论与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