Spin Dynamics - from quantum theory to cancer diagnostics
Lead Research Organisation:
University of Oxford
Department Name: Oxford e-Research Centre
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
Jarvis JA
(2019)
Quantitative analysis of 14N quadrupolar coupling using 1H detected 14N solid-state NMR.
in Physical chemistry chemical physics : PCCP
Kuprov I
(2018)
Large-scale NMR simulations in liquid state: A tutorial.
in Magnetic resonance in chemistry : MRC
Jarvis JA
(2017)
Measurement of 14N quadrupole couplings in biomolecular solids using indirect-detection 14N solid-state NMR with DNP.
in Chemical communications (Cambridge, England)
Goodwin DL
(2016)
Modified Newton-Raphson GRAPE methods for optimal control of spin systems.
in The Journal of chemical physics
Haies I
(2015)
14 N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies
in Physical Chemistry Chemical Physics
Kolmer A
(2015)
Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-?-butyrolactone.
in Journal of magnetic resonance (San Diego, Calif. : 1997)
Haies IM
(2015)
(14)N overtone transition in double rotation solid-state NMR.
in Physical chemistry chemical physics : PCCP
Kuprov I
(2015)
Anomalous Nuclear Overhauser Effects in Carbon-Substituted Aziridines: Scalar Cross-Relaxation of the First Kind
in Angewandte Chemie International Edition
Kuprov I
(2015)
Anomalous Nuclear Overhauser Effects in Carbon-Substituted Aziridines: Scalar Cross-Relaxation of the First Kind
in Angewandte Chemie
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 |