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.

该项目的目的“了解求解对离子肽复合物结构的影响，一次是一个水分子”是为了研究求解对溶液中金属离子肽复合物在溶液中的结构的影响，以便研究各种非共价相互作用在结构上的相互作用，即离子 - 元素 - 离子 - 溶剂，溶液，溶液，溶剂脉络化，并构成溶液，并构成溶液，并构成溶液，并构成了溶液，并且是构造的。肽本身是较大生物分子（例如蛋白质或酶）的重要模型系统，蛋白质或酶的功能受溶液中金属离子的影响。一个例子是Hofmeister效应，该效应对离子大小和电荷对水溶液中蛋白质溶液的影响进行了排名。这种和其他特定的离子效应仍未在显微镜水平上完全了解，但是可以认为可以确定离子 - 溶剂和离子 - 溶剂相互作用。在该项目的过程中，这些效果将通过金属离子大小和相互作用强度，胡椒链长度和水分子数的变化系统地研究。为此，配合物将在气相中制备，质量选择并用振动光谱审查。这种方法的优点是，可以详细地形成和检查独特的复合物，而凝结相中存在的许多不同结构限制了有关个人效应贡献的任何信息。多种不同结构和各种非共价相互作用研究的微妙相互作用进一步可以以基准形式对量子化学计算的性能进行批判性评估，这对于开发新的和经济高效的方法很重要。