What is it about?
We have implemented the method of quantum refinement with the freely available and widely used Phenix and ORCA software. This opens for quantum-mechanically supported structure determination with all structure methods available in Phenix, including X-ray and neutron crystallography and cryogenic electron microscopy.
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Why is it important?
Atomic structures are key to the understanding of the function of biological macromolecules. Standard structure methods are less accurate for substrates, cofactors, inhibitors and metal sites, which often are of central interest. The use of quantum mechanical calculations can help in such cases.
Perspectives
This opens up for many interesting applications, e.g. with cryo-EM and micro-ED data.
Ulf Ryde
Lunds Universitet
Read the Original
This page is a summary of: Quantum refinement in real and reciprocal space using the Phenix and ORCA software, IUCrJ, September 2024, International Union of Crystallography,
DOI: 10.1107/s2052252524008406.
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