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: Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule…
Abstract: We present a new energy decomposition scheme, which decomposes interaction energies into electrostatic, polarization, and charge transfer contributions. The method is founded on the…
