Join us, on Friday, July 7, 2023, at the American Crystallography Association 2023 Annual Meeting in Baltimore, Maryland for our workshop “Best Practices of Quantum…
In the Artificial Intelligence (AI) section of Genetic Engineering and Biotechnology News April 2023 Edition, science writer MaryAnn Labant highlights computational drug design and cloud…
Abstract: Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along…
Abstract: Conventional macromolecular crystallographic refinement relies on often dubious stereochemical restraints, the preparation of which often requires human validation for unusual species, and on rudimentary…
Abstract: Gaining an understanding of the protein:ligand complex structure along with the proper protonation and explicit solvent effects can be important in obtaining meaningful results…
Abstract: There is a large body of evidence that many protein–ligand cocrystal structures contain poorly refined ligand geometries. These errors result in bound structures that…
