(function(doc, html, url) { var widget = doc.createElement("div"); widget.innerHTML = html; var script = doc.currentScript; // e = a.currentScript; if (!script) { var scripts = doc.scripts; for (var i = 0; i < scripts.length; ++i) { script = scripts[i]; if (script.src && script.src.indexOf(url) != -1) break; } } script.parentElement.replaceChild(widget, script); }(document, '

Experimental structures supported by quantum chemical calculations.

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.

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.

Read more on Kudos…
The following have contributed to this page:
Ulf Ryde
' ,"url"));