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…
