Frontiers of Coarse-graining

芝加哥大学的格雷戈里·沃斯得到了化学部化学理论、模型和计算方法项目的支持，该奖项旨在开发和应用系统理论和计算机模拟方法，这些方法可以跨越复杂系统固有的各种长度和时间尺度，以便对其整体行为进行建模。这些新的多尺度理论和模拟方法的目标是在生物细胞、新材料和液体等系统中，将小长度和时间尺度上的分子行为与它们在大得多的长度和时间尺度上引起的现象联系起来。该项目的更广泛影响包括通过积极的指导来发展代表不足群体的STEM(科学、技术、工程和数学)。从长远来看，这项研究还有可能改善社会福利：(I)通过帮助为健康科学(例如病毒感染的分子基础建模)和材料科学(例如新的生物启发材料)在计算机模拟辅助下的进步奠定基础；(Ii)通过在学术界和工业界之间建立更多的伙伴关系(例如通过模拟模型对治疗性抗体配方进行建模)；以及(Iii)通过为社区提供更好的基础设施，为致力于多尺度计算机建模的开源软件提供基础。芝加哥大学沃斯小组的这项研究项目致力于发展理论和计算方法，以新的方式研究复杂的凝聚相系统，包括生物分子、软材料和液体。这项研究的概念基础涉及在不同分辨率水平上扩大系统粗粒化方法的边界，以及扩大它们对关键大分子问题的应用。该项目的数学基础在于实施用于多尺度建模的平衡和非平衡统计力学和动力学。该项目还将从这些理论进步中开发出变革性的计算机模拟方法，以帮助揭示和理解分子水平的特征，这些特征定义了例如生物分子系统在大长度和时间尺度上的功能行为。将考虑理论框架的各种相关分辨率，包括高度(超)粗粒度以及更精细解析的粗粒度。将引入机器学习的新技术来开发模型和量化错误，以及实施新的计算机算法来定义和解决粗粒度分子模型。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Gregory Voth of the University of Chicago is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop and apply systematic theory and computer simulation methods that can bridge the various length and time scales inherent in complex systems, in order to model their overall behavior. The objective of these new multi-scale theory and simulation methods is to connect molecular behaviors at small length and time scale scales with the phenomena they cause at significantly larger length and time scales, in systems such as in biological cells, new materials, and liquids. The broader impacts of the project include STEM (Science, Technology, Engineering and Mathematics) development of members of underrepresented groups through active mentorship. In the longer term, this research also has the potential to improve the well-being of society (i) by helping to lay the fundamental groundwork for computer simulation-aided advances in the health sciences (e.g. modeling the molecular basis of viral infection) and in materials science (e.g. new biologically-inspired materials),(ii) by building increased partnerships between academia and industry (e.g. to model therapeutic antibody formulations via simulation models), and (iii) by providing enhanced infrastructure to the community in providing the basis for open source software devoted to multi-scale computer modeling. This research project from the Voth group at the University of Chicago is focused upon the development of theoretical and computational methodology to study complex condensed phase systems, including biomolecules, soft materials, and liquids, in new ways. The conceptual basis for the research relates to expanding the frontiers of systematic coarse-graining methods at various levels of resolution, as well as expanding their application to key macromolecular problems. The mathematical basis for the project lies in the implementation of equilibrium and non-equilibrium statistical mechanics and dynamics for multi-scale modeling. The project will also develop transformative computer simulation approaches from these theoretical advances to help reveal and understand the molecular-level features that define the functional behavior of, e.g., biomolecular systems at large length and time scales. Various connected resolutions of the theoretical framework will be considered, including the highly (ultra) coarse-grained as well as the more finely resolved coarse-grained. New techniques from machine learning will be introduced to develop models and quantify errors, as well as new computer algorithms implemented to define and solve coarse-grained molecular models.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.