Classical Coulomb interaction between undistorted atoms of arbitrary symmetry

Interaction energies between glycopeptid

Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials

✍ Li, Xue ;Volkov, Anatoliy V. ;Szalewicz, Krzysztof ;Coppens, Philip 📂 Article 📅 2006 🏛 International Union of Crystallography 🌐 English ⚖ 833 KB

Intermolecular interaction energies between fragments of glycopeptide antibiotics and small peptide ligands are evaluated using geometries determined by X-ray crystallography and recently developed methods suitable for application to very large molecular complexes. The calculation of the electrostat