Spin Dynamics - from quantum theory to cancer diagnostics

该项目解决了磁性现象的物理和化学中长期存在的问题——缺乏有效的量子自旋动力学模拟算法。所有的磁过程都可以追溯到基本粒子的一种叫做“自旋”的性质，但直到最近，现实系统的计算只能进行不到10个自旋的计算——这是一个主要的限制，特别是在化学和生物磁光谱学中，分子通常包含数百个自旋。我们最近解决了这个理论问题，现在将继续实施和使用由此产生的高效算法来推动磁化学和生物磁共振的一些研究项目。具体来说，生物磁感受器（一些候鸟能感觉到地球磁场并利用它导航）现在可以被模拟和分析，顺磁癌症诊断试剂也可以被模拟和分析，顺磁癌症诊断试剂目前被用于MRI（磁共振成像）的早期癌症检测。我们已经在这两个领域发表了许多研究论文，并期望这些研究领域能够从扩展的模拟能力中显著受益。化学本身也存在许多长期存在的问题，这些问题现在可以通过模拟大型自旋系统来解决——蛋白质结构的测定可以流线型和简化，磁谱实验的分析不再受现有计算机能力的限制，关于移动电话和输电线路可能产生的化学和生物效应的问题，可以用自旋动力学的量子力学模拟来评估。最后，但并非最不重要的一点是，在进行实验之前对分子进行理论上的预先筛选，可以节省资金，挽救动物生命。在实践层面，研究方案将包括：1。理论部分：高效自旋动力学仿真算法的进一步研究与优化。软件部分：创建和测试强大的用户友好的开源软件包，用于化学和生物系统的自旋动力学模拟。应用部分：将产生的理论和软件应用于化学和生物学中磁现象的研究。我们相信这是一个令人兴奋和及时的研究项目，通过为基础和应用研究创造强大而有效的工具，以及解决当前与磁性有关的问题和关注，将为社会带来直接利益。

This project addresses a long-standing problem in the physics and chemistry of magnetic phenomena -- the lack of efficient simulation algorithms for quantum spin dynamics.All magnetic processes can be traced back to a property of elementary particles called 'spin', but until recently the calculations of realistic systems could only be done for less than ten spins - a major limitation, particularly in chemical and biological magnetic spectroscopy, where the molecules often contain hundreds of spins.We recently solved this theoretical problem and will now proceed to implement and use the resulting high-efficiency algorithms to boost a number of research projects in magnetochemistry and biological magnetic resonance.Specifically, biological magnetoreceptors (some migratory birds feel the Earth's magnetic field and use it for navigation) can now be simulated and analysed, and so can paramagnetic cancer diagnostics agents, which are currently used in early cancer detection by MRI (magnetic resonance imaging). We have published a number of research papers in both areas and expect these research fields to benefit significantly from the expanded simulation capabilities.There are also a number of long-standing problems within chemistry itself, which can be solved now that large spin systems can be simulated -- protein structure determination can be streamlined and simplified, the analysis of magnetic spectroscopy experiments is no longer constrained by the available computer power, the questions about the possible chemical and biological effects of mobile phones and power transmission lines can be evaluated using quantum mechanical simulations of spin dynamics. Last, but not least, money can be saved and animal lives spared by theoretical pre-screening of molecules before running an experiment.On the practical level, the research programme will include:1. Theoretical segment: further investigation and optimization of high-efficiency spin dynamics simulation algorithms.2. Software segment: creation and testing of powerful user-friendly open-source software package for spin dynamics simulation of chemical and biological systems.3. Applications segment: application of the resulting theory and software to the investigation of magnetic phenomena in chemistry and biology.We believe this is an exciting and timely research project that will bring direct benefits to the society by creating powerful and efficient tools for fundamental and applied research as well as by addressing current questions and concerns relating to magnetism.