Crystallisation from solutions - the role of molecular conformation

从溶液中结晶 - 分子构象的作用

• 批准号: 1934333
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1934333
• 关键词: Crystallisation; solutions; role; molecular; conformation

This project is being pursued in collaboration with the Cambridge Crystallographic Data Centre and the successful applicant will be part of a larger research group supervised by Dr. Cruz-Cabeza, Dr. Vetter and Prof. Davey. Understanding the molecular processes involved in the crystallisation of molecular crystals from solution remains one of the truly unresolved 'grand challenges' of the physical sciences. As the molecular size of drug molecules has increased, so has their conformational flexibility which brings ever increasing challenges to the design and control of crystallisation processes for pharmaceutical materials. This project will explore links between conformation and crystallisation using a combination of experiment, data-mining of the Cambridge Structural Database (CSD) and molecular simulations. The successful student will learn to mine and analyse data from the CSD, do gas-phase as well as solid state molecular simulations and will use both solid state and solution phase characterisation techniques as part of an experimental programme. The experimental approach will involve high throughput methodologies to measure crystal nucleation rates as well as crystal growth rates. The major aim of this proposal is to investigate the conditions under which conformational flexibility results in conformer formation becoming rate determining in crystallisation.

该项目正在与剑桥晶体学数据中心合作进行，成功的申请人将成为由Cruz-Cabeza博士、Vetter博士和Davey教授监督的更大研究小组的一部分。 理解分子晶体从溶液中结晶的分子过程仍然是物理科学真正未解决的“重大挑战”之一。随着药物分子的分子大小增加，其构象灵活性也增加，这给药物材料的结晶过程的设计和控制带来了越来越大的挑战。本计画将结合实验、剑桥结构数据库（CSD）的数据挖掘和分子模拟来探索构象和结晶之间的联系。 成功的学生将学习从CSD挖掘和分析数据，做气相以及固态分子模拟，并将使用固态和溶液相表征技术作为实验计划的一部分。实验方法将涉及高通量方法来测量晶体成核速率以及晶体生长速率。这个建议的主要目的是调查的条件下，构象的灵活性的结果，构象形成成为速率决定结晶。

项目成果

Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity

将计算的能源景观转化为实验现实：结构坚固性的作用

• DOI: 10.1002/ange.202006939
• 发表时间: 2020
• 期刊: Angewandte Chemie
• 作者: Montis R

Is it usual to be unusual? An investigation into molecular conformations in organic crystals

平常就是不寻常吗？

• DOI: 10.1039/c9ce02001b
• 发表时间: 2020
• 期刊: CrystEngComm
• 影响因子: 3.1
• 作者: Wright S

Conformational Change in Molecular Crystals: Impact of Solvate Formation and Importance of Conformational Free Energies

分子晶体的构象变化：溶剂化物形成的影响和构象自由能的重要性

• DOI: 10.1021/acs.cgd.1c00833
• 发表时间: 2021
• 期刊: Crystal Growth & Design
• 影响因子: 3.8
• 作者: Wright S