Towards a fundamental understanding of the functioning of crystal sponges: Complementary insights from lab and in silico experiments

这项研究计划的目的是提供一种数据驱动的快速筛选方法，让实验者了解特定分析物成功渗透到海绵晶体中的可能性。这项工作将测试和开发一种方法和一套能够进行研究的计算方法，最终将导致晶体海绵筛选产品。有两个基本的过程需要考虑：分析物如何进入孔隙和相应的构象变化。本专业将结合一系列新的和已建立的实验和计算方法来研究结构柔性程度对浸泡过程的影响。这种结合的方法将为进一步研究对水晶海绵浸泡的基本理解以及开发提供具有筛选能力的水晶海绵服务的方法提供基础。三个具体的高级目标是：1.评估分析物在溶液中和在晶体海绵的孔隙中可用的可行构象选择。2.确定水晶海绵本身的影响。3.孔内运移机理的初步研究。

The aim of this programme of research is to provide a data-driven, fast screening approach to inform experimentalists of the likelihood of a particular analyte successfully soaking into a Crystal Sponge. The work will test and develop a methodology and set of computational approaches capable of performing studies which will ultimately lead to a Crystal Sponge screening product. There are two fundamental processes that need to be considered: how the analyte travels into the pore and the corresponding conformational changes. This studentship will combine a range of new and established experimental and computational approaches to study the influence of the degree of structural flexibility on the soaking process. This combined approach will provide the basis for both additional research into fundamental understanding of Crystal Sponge soaking and the development of a methodology to provide a Crystal Sponge service with a screening capability. The three specific high-level objectives are: 1. Assess the viable conformational options available to an analyte, both in solution and in the pore of the Crystal Sponge. 2. Determine the influence of the Crystal Sponge itself. 3. Initial study of the transport mechanism into the pore.