Accelerated Discovery of Functional Tetramine-based Metal-Organic Cages using High-throughput Computational Screening Methods

使用高通量计算筛选方法加速发现功能性四胺基金属有机笼

• 批准号: 2751538
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2751538
• 关键词: Accelerated; Discovery; Functional; Tetramine; based

Metal-organic cages (MOCs) are tiny artificial containers in the shape of polyhedra built from organic linkers and metal-ions. Their ability to bind smaller molecules (guests) within their cavities gives them potential applicability in fields such as catalysis, separations, sensing, drug delivery and biotechnology. This work aims towards the development of new functional MOCs, prepared from tetramine linkers through subcomponent self-assembly. The conventional discovery process of such MOCs involves trial-and-error processes which can lead to a waste of time and resources. This project aims to accelerate this process by employing virtual screening methods based on the open-sourced python library stk56. This approach will lead to the selection of a set of building blocks that are suggested to self-assemble into new MOCs, for example with progressively larger cavity sizes or with anisotropic cavities. These building blocks will be prepared in the lab and their self- assembly and functionality will be investigated. This project is expected to provide insight into the fundamental design principles of MOCs and to lead to the discovery of MOCs with new functionality. Due to the interdisciplinary character, this project is expected to foster collaborations between researchers from a variety of fields such as supramolecular chemistry, computer science, computational chemistry, and mathematics.

金属有机笼（MOC）是由有机接头和金属工具建造的多面体形状的微型人造容器。它们在腔体内结合较小分子（来宾）的能力使它们在催化，分离，传感，药物输送和生物技术等领域中的潜在适用性。这项工作旨在开发新功能MOC，该功能MOC是通过子组件自组装从四元接头制备的。此类MOC的常规发现过程涉及反复试验，这可能导致浪费时间和资源。该项目旨在通过基于开源Python库STK56采用虚拟筛选方法来加速此过程。这种方法将导致选择一组构建块，这些构建块建议自我组装成新的MOC，例如逐渐更大的空腔尺寸或各向异性腔。这些构建块将在实验室中准备，并将研究其自组装和功能。预计该项目将洞悉MOC的基本设计原理，并导致发现具有新功能的MOC。由于跨学科特征，该项目有望促进来自超分子化学，计算机科学，计算化学和数学等各个领域的研究人员之间的合作。