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

本研究计划的目的是提供一种数据驱动的快速筛选方法，以告知实验人员特定分析物成功浸入晶体海绵的可能性。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：分析物如何进入孔和相应的构象变化。该学生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。这种综合方法将为进一步研究水晶海绵浸泡的基本原理和开发一种提供具有筛选能力的水晶海绵服务的方法提供基础。三个具体的高级别目标是：评估分析物在溶液和晶体海绵孔隙中的可行构象选项。确定水晶海绵本身的影响。3. 进入孔隙的运输机制的初步研究。

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.