Understanding the effect of solvation on the structure of ion-peptide complexes, one water molecule at a time

了解溶剂化对离子-肽复合物结构的影响，一次一个水分子

• 批准号: 452620003
• 负责人: Dr. Katharina Meyer
• 金额: --
• 依托单位: Department of Chemistry
• 依托单位国家: 德国
• 项目类别: WBP Fellowship
• 财政年份: 2020
• 资助国家: 德国
• 起止时间: 2019-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/452620003?language=en
• 关键词: Understanding; effect; solvation; structure; ion

The goal of the project „Understanding the effect of solvation on the structure of ion-peptide complexes, one water molecule at a time“ is to study the impact of solvation on the structure of metal ion-peptide complexes in solution, in order to examine the interplay of various non-covalent interactions on the structure, namely ion-solute, ion-solvent, solute-solvent, and intramolecular hydrogen bonding of the peptide itself.Peptides are important model systems for larger biomolecules such as proteins or enzymes, whose function is affected by metal ions in solution. An example is the Hofmeister effect, which ranks the impact of ion size and charge on the solubility of proteins in aqueous solution. This and other specific ion effects are still not completely understood on a microscopic level, but ion-solute and ion-solvent interactions are thought to be decisive. Within the course of this project, these effects will be systematically studied by variation of the metal ion size and interaction strength, peptide chain length, and the number of water molecules. For that, the complexes will be prepared in the gas phase, mass selected, and interrogated with vibrational spectroscopy. The advantage of this approach is that a distinct complex can be formed and examined in great detail, whereas the multitude of different structures present in the condensed phase limits any information about the contribution of individual effects. The variety of different structures and the subtle interplay of various non-covalent interactions studied further enables a critical evaluation of the performance of quantum chemical calculations in form of a benchmark, which is important for the development of new and cost-efficient methodologies.

“了解溶剂化对离子-肽复合物结构的影响，一次一个水分子”项目的目标是研究溶剂化对溶液中金属离子-肽复合物结构的影响，以检验各种非共价相互作用对结构的相互作用，即离子-溶质、离子-溶剂、溶质-溶剂和肽本身的分子内氢键。肽是蛋白质或酶等大分子的重要模型系统，其功能受溶液中金属离子的影响。一个例子是霍夫迈斯特效应，它对离子大小和电荷对水溶液中蛋白质溶解度的影响进行排序。这种和其他特定的离子效应在微观层面上仍未完全被理解，但离子-溶质和离子-溶剂的相互作用被认为是决定性的。在这个项目的过程中，这些影响将通过金属离子大小和相互作用强度、肽链长度和水分子数量的变化来系统地研究。为此，配合物将在气相中制备，质量选择，并用振动光谱学进行检测。这种方法的优点是可以形成一个独特的复合物并对其进行详细的检查，而在凝聚相中存在的大量不同结构限制了有关单个效应贡献的任何信息。不同结构的多样性和各种非共价相互作用的微妙相互作用的进一步研究使得以基准形式对量子化学计算的性能进行批判性评估，这对于开发新的和具有成本效益的方法非常重要。