Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

纽约大学的查尔斯·大卫·谢里尔获得了化学部理论、模型和计算方法计划颁发的奖项，以开展具有挑战性的化学体系势能景观的理论模型的研究、开发和应用。开发了用于研究几种大分子聚集体中的pi-pi相互作用的计算装置。这些相互作用在生物分子结构、药物对接和超分子化学中至关重要。工作的重点是对DFT的对称适应微扰理论(SAPT)和交换偶极矩(XDM)变体的软件实现的创新。该项目中的新方法为化学、分子生物学和软材料社区提供了非常有效的复杂算法的软件实现。这些创新是佐治亚理工学院实验组测试新合成的化合物的基础。了解pi-pi相互作用的基本原理以及如何通过取代基调整它们与研究分子识别和超分子化学的研究人员直接相关。理论方法和通过这项工作开发的大部分代码将在免费提供的开源PSI包中发布。通过这个项目开发的新的化学和理论理解被纳入Sherrill关于量子化学的网络笔记中，并被纳入他教授的研讨会，目的是培训下一代学生，他们不仅知道如何使用代码，而且知道如何开发新的模型、模拟和底层软件。该项目有助于继续培训研究生和本科生的量子化学方法开发。

Charles David Sherrill of the New York University is receiving an award from the Theory, Models and Computational Methods program of the Chemistry Division to carry out research, development, and application of theoretical models for potential energy landscapes of challenging chemical systems. The computational machinery is developed and used to study pi-pi interactions in several large molecular aggregates. These interactions are critical in biomolecular structure, drug docking, and supramolecular chemistry. The focus of the endeavor is on innovations of the software implementation of symmetry-adapted perturbation theory (SAPT) and exchange-dipole moment (XDM) variants of DFT. New approaches in this project provide the chemical, molecular biology, and soft materials communities with very efficient software implementations of sophisticated algorithms. These innovations are fundamental to test newly synthesized complexes in experimental groups at Georgia Tech.Understanding the fundamentals of pi-pi interactions and how they can be tuned by substituents is directly relevant to researchers studying molecular recognition and supramolecular chemistry. Theoretical methods and the majority of the code developed through this work is to be released in the freely available, open-source PSI package. New chemical and theoretical understanding developed through this project is incorporated into Sherrill's Web notes on quantum chemistry and into workshops taught by him with the goal to train the next generation of students who know not just how to use code, but also know how to develop new models, simulation and the underlying software. This project contributes to the continued training of graduate and undergraduate students in quantum chemistry methods development.