title: Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.
abstract: The relative stability of biologically relevant, hydrogen bonded complexes with shortened distances can be assessed at low cost by the electrostatic multipole term alone more successfully than by ab initio methods. These results imply that atomic multipole moments may help improve ligand-receptor ranking predictions, particularly in cases where accurate structural data are not available.
authors.affiliation: Institute of Physical and Theoretical Chemistry, Department of Chemistry, Wrocław University of Technology, 50-370 Wrocław, Poland.
authors.forename: Wiktor
authors.initials: W
authors.lastname: Beker
authors.forename: Karol M
authors.initials: KM
authors.lastname: Langner
authors.forename: Edyta
authors.initials: E
authors.lastname: Dyguda-Kazimierowicz
authors.forename: Mikołaj
authors.initials: M
authors.lastname: Feliks
authors.forename: W Andrzej
authors.initials: WA
authors.lastname: Sokalski
mesh_terms: D020134:Catalytic Domain; D056831:Coordination Complexes / Q000737:chemistry*; D019281:Dimerization; D004355:Drug Stability; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D011789:Quantum Theory; D011956:Receptors, Cell Surface / Q000737:chemistry
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D011956:Receptors, Cell Surface