Computational Explorations of Unconventional Approaches to Control Noncovalent Interactions

控制非共价相互作用的非常规方法的计算探索

• 批准号: 10675447
• 负责人: Judy I-Chia Wu
• 金额: $ 37.07万
• 依托单位: UNIVERSITY OF HOUSTON
• 依托单位国家: 美国
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-09-15 至 2024-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/10675447
• 关键词: Anions; Back; Biosensor; Chemicals; Chemistry; Electrons; Experimental Designs; Goals; Hydrogels; Hydrogen Bonding; Intuition; Investigation; Modeling; Molecular; Outcome; Research; Research Project Summaries; Research Proposals; System; Work; cheminformatics; density; improved; innovation; interest; machine learning method; novel; quantum computing; receptor; research vision; theories; tool

PROJECT SUMMARY The research interests of my group are rooted in explorations of new and useful conceptual models to improve the control and prediction of noncovalent interactions. Our research involves the use of a variety of computational quantum chemical tools, applications of density functional theory (DFT), cheminformatics, and machine-learning methods. A premise of our research is that aromaticity may be used to modulate many types of noncovalent interactions (such as hydrogen bonding, π-stacking, anion-π interactions). The reciprocal relationship we find, between “aromaticity” in molecules and the strengths of “noncovalent interactions,” is surprising especially since they are typically considered as largely separate ideas in chemistry. The innovation of this research is that it will enable use of intuitive “back-of-the-envelope” electron-counting rules (such as the 4n+2πe Hückel rule for aromaticity) to make predictions of experimental outcomes regarding the impact of noncovalent interactions. A five-year goal is to realize the use of our conceptual models in real synthetic examples prepared by our experimental collaborators. My research vision is to bridge discoveries of innovative concepts to their practical impacts for biomedical and biomolecular research.

项目总结 我的团队的研究兴趣植根于探索新的和有用的概念模型，以改进 非共价相互作用的控制和预测。我们的研究涉及使用各种不同的 计算量子化学工具、密度泛函理论(DFT)、化学信息学和 机器学习方法。我们研究的一个前提是，芳香性可以用来调节许多类型 非共价相互作用(如氢键、π-堆积、阴离子-π相互作用)。互惠 我们发现，分子中的“芳香性”和“非共价相互作用”的强度之间的关系是 令人惊讶的是，尤其是因为它们通常被认为是化学中基本上独立的概念。创新 这项研究的价值在于，它将使人们能够使用直观的“包络背面”电子计数规则(例如 4N+2πe Hükerel芳香性规则)对实验结果进行预测 非共价相互作用。五年的目标是实现我们的概念模型在真实的合成中的使用 由我们的实验合作者准备的例子。我的研究愿景是为创新的发现架起桥梁 概念及其对生物医学和生物分子研究的实际影响。

项目成果

How does excited-state antiaromaticity affect the acidity strengths of photoacids?

激发态反芳香性如何影响光酸的酸性强度？

• DOI: 10.1039/d0cc02952a
• 发表时间: 2020
• 期刊: Chemical Communications
• 影响因子: 4.9
• 作者: Wen, Zhili;Karas, Lucas José;Wu, Chia-Hua;Wu, Judy I-Chia
• 通讯作者: Wu, Judy I-Chia

Self-assembling purine and pteridine quartets: how do π-conjugation patterns affect resonance-assisted hydrogen bonding?

自组装嘌呤和蝶啶四重体：α-共轭模式如何影响共振辅助氢键？

• DOI: 10.1039/c9ob02412c
• 发表时间: 2020
• 期刊: Organic & Biomolecular Chemistry
• 影响因子: 3.2
• 作者: Paudel, Hari Ram;Das, Ranjita;Wu, Chia-Hua;Wu, Judy I.
• 通讯作者: Wu, Judy I.

Hydrogen bond design principles

• DOI: 10.1002/wcms.1477
• 发表时间: 2020-05-16
• 期刊: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
• 影响因子: 11.4
• 作者: Karas, Lucas J.;Wu, Chia-Hua;Wu, Judy I-Chia
• 通讯作者: Wu, Judy I-Chia

Baird’s rules at the tipping point

• DOI: 10.1038/s41557-022-00988-z
• 发表时间: 2022-07
• 期刊: Nature Chemistry
• 影响因子: 21.8
• 作者: L. Karas;J. Wu

Azo-triazolide bis-cyclometalated Ir(iii) complexes via cyclization of 3-cyanodiarylformazanate ligands.

• DOI: 10.1039/c9dt03914g
• 发表时间: 2019-11
• 期刊: Dalton transactions
• 影响因子: 4
• 作者: Ge Mu;Zhili Wen;J. Wu;Thomas S. Teets