Spin Dynamics - from quantum theory to cancer diagnostics
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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.
Organisations
People |
ORCID iD |
Ilya Kuprov (Principal Investigator) |
Publications

Biternas AG
(2014)
A standard format and a graphical user interface for spin system specification.
in Journal of magnetic resonance (San Diego, Calif. : 1997)

Charnock GT
(2014)
A partial differential equation for pseudocontact shift.
in Physical chemistry chemical physics : PCCP

Dmitry Savostyanov (Author)
(2013)
Quasioptimality of maximum-volume cross interpolation of tensors
in SIAM Journal on Matrix Analysis and Applications

Dolgov S
(2014)
Alternating Minimal Energy Methods for Linear Systems in Higher Dimensions
in SIAM Journal on Scientific Computing

Dolgov S
(2014)
Computation of extreme eigenvalues in higher dimensions using block tensor train format
in Computer Physics Communications

Edwards L
(2014)
Quantum mechanical NMR simulation algorithm for protein-size spin systems
in Journal of Magnetic Resonance

Edwards LJ
(2013)
Grid-free powder averages: on the applications of the Fokker-Planck equation to solid state NMR.
in Journal of magnetic resonance (San Diego, Calif. : 1997)

Edwards LJ
(2014)
Simulation of coherence selection by pulsed field gradients in liquid-state NMR using an auxiliary matrix formalism.
in Journal of magnetic resonance (San Diego, Calif. : 1997)

Edwards LJ
(2012)
Parallel density matrix propagation in spin dynamics simulations.
in The Journal of chemical physics

Karabanov A
(2012)
Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov-Bogolyubov time averaging and a restricted state-space.
in Physical chemistry chemical physics : PCCP
Related Projects
Project Reference | Relationship | Related To | Start | End | Award Value |
---|---|---|---|---|---|
EP/H003789/1 | 30/09/2009 | 31/01/2012 | £551,751 | ||
EP/H003789/2 | Transfer | EP/H003789/1 | 01/02/2012 | 29/09/2014 | £539,780 |
Description | Previously unthinkable computer simulations became possible. This simplified and accelerated all theoretical modelling work in magnetic resonance spectroscopy and imaging. |
Exploitation Route | Simulation software is used by everybody - it underpins the entirety of instrument design, experiment design, and data processing in this area. |
Sectors | Chemicals Digital/Communication/Information Technologies (including Software) Education |
URL | http://spindynamics.org |
Description | We have created a unified theory and simulation framework for the whole of magnetic resonance - see the published papers. |
First Year Of Impact | 2016 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education |
Impact Types | Cultural Societal Economic |
Title | Spinach library |
Description | A large-scale open-source magnetic resonance simulation library, http://spindynamics.org |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2019 |
Provided To Others? | Yes |
Impact | It became much easier for the community to perform relevant simiulations. |
URL | http://spindynamics.org |
Title | Spin dynamics simulation package |
Description | The algorithms resulting from this project have been implemented into the open source simulation package, called Spinach, maintained by Kuprov group (http://spindynamics.org). |
Type Of Technology | Software |
Year Produced | 2012 |
Open Source License? | Yes |
Impact | See the published papers |
URL | http://spindynamics.org |