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

对水晶海绵的功能有一个基本的了解：来自实验室和计算机实验的补充见解

• 批准号: 2600258
• 金额: --
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2600258
• 关键词: Towards; fundamental; understanding; functioning; crystal

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.

该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水晶海绵的可能性。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，最终将导致水晶海绵筛选产品。需要考虑两个基本过程：分析物如何进入孔中以及相应的构象变化。本研究将结合联合收割机一系列新的和建立的实验和计算方法，研究结构灵活性对浸泡过程的影响。这种综合方法将为进一步研究水晶海绵浸泡的基本理解和开发一种方法提供基础，以提供具有筛选能力的水晶海绵服务。三个具体的高级别目标是：1。评估分析物在溶液和晶体海绵孔隙中可用的可行构象选项。2.确定水晶海绵本身的影响。3.孔隙内运移机理的初步研究。