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Development and Application of Wave Function Based Methods for the Calculation of Nuclear Magnetic Resonance Scalar Couplings and Chemical Shifts

基于波函数的核磁共振标量耦合和化学位移计算方法的开发和应用

基本信息

批准号：
351983107
负责人：
Professor Dr. Tim Neudecker
金额：
--
依托单位：
Department of Chemistry
依托单位国家：
德国
项目类别：
Research Fellowships
财政年份：
2017
资助国家：
德国
起止时间：
2016-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/351983107?language=en
关键词：
Development Application Wave Function Based

项目摘要

Nuclear magnetic resonance is one of the most important experimental techniques to investigate the structure of biomolecules. The most important observables in these experiments are chemical shifts and indirect spin-spin couplings. The chemical shifts depend on the electronic environment and allow the quantitative assessment of the structure of the biomolecules. The indirect spin-spin couplings, on the other hand, describe the influence of the binding electrons on the relaxation of the nuclear spins in the magnetic field. Experimentally, the interpretation of these quantities for the investigation of the structure of biomolecules is typically based on empirical knowledge, as the exact calculation of these spectra is not possible. For a better understanding of the experiments, however, such calculations would be highly desirable. The goal of the proposed project is the development of quantum chemical methods for the calculation of nuclear magnetic resonance spectra. The first step is the development of an in silico nuclear magnetic resonance laboratory, which allows the rapid characterization of a large number of molecules by calculating chemical shifts and spin-spin couplings. The nuclear spins and magnetic fields that are needed for these calculations are not described analytically, which would be the traditional approach. Instead, the nuclear spins are calculated via finite elements. This procedure allows the efficient calculation of chemical shifts and spin-spin couplings for a plethora of quantum chemical methods. In the second part of the project, new quantum chemical methods will be developed, which allow the calculation of chemical shifts and spin-spin couplings with high precision. As accuracy and computational cost are typically coupled, the system of interest will be divided into two fragments (core fragment and environment). In the small core fragment, highly accurate quantum chemical methods will be used for the calculation of the observables. In order to keep the computational cost within a reasonable frame, less expensive methods will be used for the description of the environment. This approach will allow the accurate calculation of chemical shifts and spin-spin couplings for biologically relevant molecules.

核磁共振是研究生物分子结构的重要实验技术之一。这些实验中最重要的观测量是化学位移和间接自旋-自旋耦合。化学位移取决于电子环境，并允许定量评估生物分子的结构。另一方面，间接自旋-自旋耦合描述了束缚电子对磁场中核自旋弛豫的影响。在实验上，用于研究生物分子结构的这些量的解释通常基于经验知识，因为这些光谱的精确计算是不可能的。然而，为了更好地理解实验，这种计算是非常可取的。拟议项目的目标是发展计算核磁共振谱的量子化学方法。第一步是开发一个计算机核磁共振实验室，通过计算化学位移和自旋-自旋耦合来快速表征大量分子。这些计算所需的核自旋和磁场没有解析地描述，这将是传统的方法。相反，核自旋通过有限元计算。这个过程允许有效计算化学位移和自旋-自旋耦合的量子化学方法过多。在该项目的第二部分，将开发新的量子化学方法，可以高精度地计算化学位移和自旋-自旋耦合。由于准确度和计算成本通常是耦合的，感兴趣的系统将被分为两个片段（核心片段和环境）。在小的核心碎片中，高精度的量子化学方法将用于计算可观测量。为了将计算成本保持在合理的范围内，将使用较便宜的方法来描述环境。这种方法将允许精确计算生物相关分子的化学位移和自旋-自旋耦合。