CDS&E: Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

佐治亚理工学院的C.David Sherrill得到了化学部化学理论、模型和计算方法项目的支持，以创建分子间相互作用的改进模型。谢里尔教授研究了分子之间的相互作用如何决定分子填充固体的方式，蛋白质如何折叠，以及液体和溶液的行为。这些分子间相互作用的理论模型为如何预测化学行为和如何设计更好的材料提供了重要的见解。然而，最准确的模型也需要非常长的计算模拟，这使得它们很难使用。谢里尔的团队正在研究如何让这些计算运行得更快，同时保持高水平的准确性和可靠性。使这些改进的计算成为可能的软件正在向研究界公开提供。Sherrill教授还通过组织计算化学研讨会和创建关于计算化学的YouTube视频，积极参与教育活动。Sherrill小组的研究始于对称适应微扰理论(SAPT)，这是一种直接和准确地计算分子之间不同类型相互作用的方法：静电学、感应/极化、交换(空间)斥力和伦敦色散力。最完整的SAPT模型在精度上可与量子化学的“黄金标准”--通过近似三重激发的耦合团簇理论[CCSD(T)]相媲美。目前的项目寻求获得每个能源成分的SAPT质量结果，但使用更快的计算模型。目前正在考虑几种方法，从对SAPT进行轻微修改以仅删除决定速率的步骤，到力场和机器学习模型。这项研究的目标是提供一系列不同速度和精度的方法，用于广泛的不同类型的分子和分子间相互作用的应用。这一奖项反映了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。

C. David Sherrill of Georgia Tech is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to create improved models of the intermolecular interactions. Professor Sherrill studies how the interactions between molecules determine the way that molecules pack into solids, how proteins fold, and how liquids and solutions behave. Theoretical models of these intermolecular interactions have provided important insight into how to predict chemical behavior and how to design better materials. However, the most accurate models also require very long computational simulations, making them hard to use. Sherrill’s group is investigating how to make these computations run faster, while maintaining a high level of accuracy and dependability. Software making these improved computations possible is being made publicly available to the research community. Professor Sherrill is also actively engaged in educational outreach, through organizing workshops on computational chemistry and creating YouTube videos on computational chemistry.The Sherrill group’s research begins with symmetry-adapted perturbation theory (SAPT), which is a way to compute directly and accurately the different types of interactions between molecules: electrostatics, induction/polarization, exchange (steric) repulsion, and London dispersion forces. The most complete SAPT models are comparable in accuracy to the “gold standard” of quantum chemistry, coupled-cluster theory through approximate triple excitations [CCSD(T)]. The current project seeks to obtain SAPT-quality results for each energy component, but with faster computational models. Several approaches are being considered, from light modifications of SAPT to remove only the rate-determining steps, to force-field and machine-learning models. The goal of the research is to provide a spectrum of methods of various speeds and accuracies for applications to a broad array of different types of molecules and intermolecular interactions.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.