Prediction of molecular alignment of small molecules dissolved in organic, dilute liquid crystalline phases

预测溶解在有机稀液晶相中的小分子的分子排列

• 批准号: 71021965
• 负责人: Professor Dr. Markus Zweckstetter
• 金额: --
• 依托单位: Forschungsgruppe Translationale strukturelle Biologie der Demenz
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/71021965?language=en
• 关键词: Prediction; molecular; alignment; small; molecules

There is great interest in understanding the alignment process of small molecules dissolved in organic solvents and weakly aligned by the presence of a dilute liquid crystalline phase, as weak alignment allows the measurement of residual dipolar couplings that are highly important for the determination of the relative and absolute configuration of organic molecules. The aim of this project is to obtain insight into the mechanism of partial alignment of organic molecules in dilute liquid crystalline phases and to develop a method for the prediction of the corresponding alignment tensor from the 3D structure of the molecule and the aligning particles. In addition, we aim to establish internal alignment through non-covalent paramagnetic tags as a viable alternative to measure residual dipolar couplings in small molecules and to obtain access to pseudo-contact shifts for configurational and conformational analysis. For more efficient measurement of residual dipolar couplings and pseudo-contact shifts, fast-acquisition schemes such as non-uniform sampling will be implemented and further developed.

人们对理解溶解在有机溶剂中的小分子的取向过程有很大的兴趣，并且由于稀液晶相的存在而弱取向，因为弱取向允许测量对于确定有机分子的相对和绝对构型非常重要的残余偶极耦合。该项目的目的是深入了解稀液晶相中有机分子的部分取向机制，并开发一种从分子和取向粒子的3D结构预测相应取向张量的方法。此外，我们的目标是通过非共价顺磁性标签建立内部对齐，作为一种可行的替代方法来测量小分子中的残余偶极耦合，并获得用于构型和构象分析的伪接触位移。为了更有效地测量残余偶极耦合和伪接触位移，将实施和进一步开发非均匀采样等快速采集方案。

项目成果

HYCUD: a computational tool for prediction of effective rotational correlation time in flexible proteins

HYCUD：用于预测柔性蛋白质中有效旋转相关时间的计算工具

• DOI: 10.1093/bioinformatics/btu824
• 发表时间: 2015
• 期刊: Bioinformatics
• 影响因子: 5.8
• 作者: N. Rezaei-Ghaleh;F. Klama;F. Munari F;M. Zweckstetter
• 通讯作者: M. Zweckstetter

Predicting the rotational tumbling of dynamic multidomain proteins and supramolecular complexes.

预测动态多域蛋白质和超分子复合物的旋转翻滚

• DOI: 10.1002/anie.201305094
• 发表时间: 2013
• 期刊: Angewandte Chemie
• 作者: N. Rezaei-Ghaleh;F. Klama;F. Munari F;M. Zweckstetter
• 通讯作者: M. Zweckstetter