title: A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion.
abstract: The present study analyzed binding of Cu(2+) to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu(2+) and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied.
authors.affiliation: Department of Inorganic Chemistry, Faculty of Pharmacy, Wroclaw Medical University, Szewska 38, 50-139 Wrocław, Poland. zaneta.czyznikowska@gmail.com
authors.forename: Zaneta
authors.initials: Z
authors.lastname: Czyżnikowska
authors.forename: Justyna
authors.initials: J
authors.lastname: Brasuń
mesh_terms: D003300:Copper / Q000737:chemistry* / Q000378:metabolism*; D007477:Ions; D008958:Models, Molecular; D009842:Oligopeptides / Q000737:chemistry* / Q000378:metabolism*; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D009842:Oligopeptides; D014867:Water; D003300:Copper