Investigating the mechanism of proton translocation in solution: from small chemical systems to biomolecules

研究溶液中质子易位的机制：从小化学系统到生物分子

• 批准号: RGPIN-2017-06194
• 负责人: Iftimie, Radu
• 金额: $ 1.6万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632420
• 关键词: Investigating; mechanism; proton; translocation; solution

The major theme of research outlined in this proposal is the investigation of the mechanism of proton transfer reactions in aqueous solutions using computational approaches. These processes play a fundamental role in numerous chemical and biochemical transformations, including acid-base reactions, enzyme catalysis, substrate binding and energy transduction. Theoretical investigations of proton transfer reactions in bulk water, at the interface between aqueous and hydrophobic media, as well as in biologically-relevant systems have been actively pursued for at least two decades. However, with the recent advent of ultrafast, time-resolved vibration spectroscopy techniques, the aforementioned proton transfer processes can for the first time be directly probed with the relevant space and time resolution. This opens new opportunities for computational chemistry to contribute to the advancement of our fundamental understanding of proton transfer reactions.

本提案中概述的主要研究主题是利用计算方法研究水溶液中质子转移反应的机制。这些过程在许多化学和生化转化中起着重要作用，包括酸碱反应、酶催化、底物结合和能量转导。质子转移反应在散装水中的理论研究，在水和疏水介质之间的界面，以及在生物相关系统中已经积极地进行了至少二十年。然而，随着超快、时间分辨振动光谱技术的出现，上述质子转移过程首次可以用相关的空间和时间分辨率直接探测。这为计算化学提供了新的机会，有助于提高我们对质子转移反应的基本理解。