Spin Dynamics - from quantum theory to cancer diagnostics

自旋动力学 - 从量子理论到癌症诊断

• 批准号: EP/H003789/2
• 负责人: Ilya Kuprov
• 金额: $ 68.78万
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Fellowship
• 财政年份: 2012
• 资助国家: 英国
• 起止时间: 2012 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FH003789%2F2
• 关键词: Spin; Dynamics; quantum; theory; cancer

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.

该项目解决了磁现象物理学和化学中的一个长期存在的问题--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称为“自旋”的性质，但直到最近，现实系统的计算只能进行不到10次自旋--这是一个主要的限制，特别是在化学和生物磁光谱学中，其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，现在将继续实施并使用由此产生的高效算法来推动磁化学和生物磁共振方面的许多研究项目。特别是，生物磁感受器（一些候鸟能感觉到地球的磁场，并利用它来导航）现在可以被模拟和分析，以及目前用于通过MRI（磁共振成像）进行早期癌症检测的顺磁性癌症诊断剂。我们已经在这两个领域发表了大量的研究论文，并期望这些研究领域能够从扩展的模拟能力中受益匪浅。化学本身也有一些长期存在的问题，现在可以模拟大型自旋系统-蛋白质结构的确定可以简化和简化，磁光谱实验的分析不再受可用计算机能力的限制，关于移动的电话和电力传输线可能产生的化学和生物效应的问题可以使用量子力学模拟来评估，旋转动力学。最后，在进行实验前，预先从理论上筛选分子，既可节省金钱，又可挽救动物的生命。理论部分：进一步研究和优化高效尾旋动力学模拟算法.软件分部：创建和测试功能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。应用领域：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和有效的工具，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。

项目成果

Computation of extreme eigenvalues in higher dimensions using block tensor train format

• DOI: 10.1016/j.cpc.2013.12.017
• 发表时间: 2013-06
• 期刊: Comput. Phys. Commun.
• 作者: S. Dolgov;B. Khoromskij;I. Oseledets;D. Savostyanov

Quasioptimality of maximum-volume cross interpolation of tensors

• DOI: 10.1016/j.laa.2014.06.006
• 发表时间: 2013-05
• 期刊: Linear Algebra and its Applications
• 影响因子: 1.1
• 作者: D. Savostyanov

Quantum mechanical NMR simulation algorithm for protein-size spin systems

• DOI: 10.1016/j.jmr.2014.04.002
• 发表时间: 2014-06-01
• 期刊: JOURNAL OF MAGNETIC RESONANCE
• 影响因子: 2.2
• 作者: Edwards, Luke J.;Savostyanov, D. V.;Kuprov, Ilya
• 通讯作者: Kuprov, Ilya

ALTERNATING MINIMAL ENERGY METHODS FOR LINEAR SYSTEMS IN HIGHER DIMENSIONS

• DOI: 10.1137/140953289
• 发表时间: 2014-01-01
• 期刊: SIAM JOURNAL ON SCIENTIFIC COMPUTING
• 影响因子: 3.1
• 作者: Dolgov, Sergey V.;Savostyanov, Dmitry V.
• 通讯作者: Savostyanov, Dmitry V.