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Quantum Effects on Proton Transfer in Biomolecular Environments

生物分子环境中质子转移的量子效应

基本信息

批准号：
160077467
负责人：
Professor Dr. Dominik Marx
金额：
--
依托单位：
Lehrstuhl für Theoretische Chemie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2009
资助国家：
德国
起止时间：
2008-12-31 至 2017-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/160077467?language=en
关键词：
Quantum Effects Proton Transfer Biomolecular

项目摘要

Proton transfer belongs to the most fundamental chemical reactions not only in core chemistry but also in biomolecular environments. In particular, vectorial proton transduction in proteins plays a crucial role in photosynthesis, enzymatic reactions, or in pH regulation of the cell. However, the small mass of the proton allows for quantum effects, such as zero point motion and tunnelling, which are well documented by large measured isotope effects. Recent experiments together with simulations indicate that such effects have a major impact on the kinetics of bacteriorhodopsin being a photon driven proton pump transporting protons through cell membranes to the extracellular medium. Most crucial is the experimental finding that deuteration, i.e. the exchange of H by D, basically stops the pumping process, which is a most dramatic quantum effect. Our very recent progress in developing novel quantum simulation methods now allows for an accurate investigation of such phenomena by being able to treat quantum effects within molecularly complex environments such as proteins, which is the focus of this proposal. However, in view of a multitude of experimental reports of very significant isotope effects in enzymatic reactions, e.g. on hydride transfer, the ultimate goal of this line of research is to assess the role of quantum effects in biomolecular environments transcending the specific case.

质子转移不仅是核心化学中最基本的化学反应，也是生物分子环境中最基本的化学反应。特别是，蛋白质中的矢量质子转导在光合作用、酶反应或细胞的pH调节中起着至关重要的作用。然而，质子的小质量允许量子效应，如零点运动和隧道效应，这些都被大量测量的同位素效应很好地证明了。最近的实验和模拟表明，这些效应对细菌视紫红质的动力学有很大的影响，细菌视紫红质是一个光子驱动的质子泵，将质子通过细胞膜输送到细胞外介质。最关键的是实验发现，氢化，即D与H的交换，基本上停止了泵浦过程，这是一种最戏剧性的量子效应。我们在开发新的量子模拟方法方面的最新进展现在允许通过能够处理蛋白质等分子复杂环境中的量子效应来准确研究此类现象，这是本提案的重点。然而，鉴于大量关于酶反应中非常显著的同位素效应的实验报告，例如氢化物转移，这一研究的最终目标是评估量子效应在超越特定情况的生物分子环境中的作用。

项目成果

期刊论文数量（2）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase.

甲胺脱氢酶氧化脱氨中的自由能景观和质子转移途径

DOI：
10.1002/cphc.201601113
发表时间：
2017
期刊：
Chemphyschem : a European journal of chemical physics and physical chemistry
影响因子：
0
作者：
T. Zelleke;D. Marx
通讯作者：
D. Marx