Computational NMR

Computational NMR is a branch of science that uses computer simulation to study the magnetic properties and interactions of chemical and biological systems. NMR stands for nuclear magnetic resonance, which is a technique that exploits the magnetic behavior of certain nuclei to obtain information about the structure, dynamics, and function of molecules. Computational NMR can complement experimental NMR by providing insights into the molecular mechanisms, energetics, and kinetics of complex systems.

Simulation Methods for Spin Systems

Ilya Kuprov

Ilya Kuprov is a Professor of Physics at the University of Southampton and a Deputy Editor at Science Advances. He has recently published a major monograph on spin physics.

Ilya is a magnetic resonance spectroscopy and imaging specialist with a particular focus on large-scale computer simulation of magnetic processes in chemical and biological systems; this includes quantum optimal control, and a programme of research, recently funded by Leverhulme Trust, into the relevant machine learning methods.

Ilya Kurpov's Spin Dynamics Group at the University of Southampton are currently global leaders in large-scale simulations of magnetic resonance systems: they invented linear complexity scaling methods for time-domain spin dynamics. All previous simulation tools had exponential complexity scaling.

The applications work in Ilya’s group includes photosynthetic reaction systems, lanthanide contrast agents for MRI, and artificial intelligence methods. They recently reported the first fully quantum mechanical simulation of a protein-size spin system – something that was previously believed to be fundamentally impossible due to computational complexity of the task.