Computational tools for structure refinement on NMX

Providing automated data treatment for macromolecular crystallography

Neutron Macromolecular Crystallography enables us to determine the position of hydrogen in protein crystals.

This is key in understanding much of drug-target binding, enzyme activity and ligand-host bining.

The throughput and level of detail possible from NMX at ESS will exceed that at exisiting neutron sources.

Advanced data treatment tools exist for synchrotrons that enable automated data processing - this project will adapt these to enutron time-of-flight macromolecular crystallography.