Prof. Ilya KUPROV

University of Southampton

Abstract:

Modern NMR and EPR spectra are rarely simple – a plethora of relaxation, kinetics, and diffusion processes combined with the large size of today’s molecules generates formidably difficult analysis, simulation and fitting problems. At the same time, chemists are increasingly looking for molecules with specific NMR properties (narrow 19F lines, pH response in chemical shift, paramagnetic relaxivity, etc.) that must be established before their synthesis is even considered. Fast and flexible magnetic resonance simulation software is becoming essential. This seminar will give an introduction to the very powerful magnetic resonance simulation methods that have emerged in the last five years. Their software implementation has produced the Spinach library – a Matlab package that simulates everything there is in magnetic resonance, from magic angle spinning DNP to diffusion tensor imaging. Very large molecules and complicated dynamical processes can be handled in reasonable time with modest computational resources. The package is well documented, and the code is open-source.

More information about research of Prof. Kuprov can be found here:

https://www.southampton.ac.uk/chemistry/about/staff/ik1r11.page

http://spindynamics.org/