{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Ramek M"],"funding":["Croatian Science Foundation"],"pagination":["852-868"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6607419"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["8(7)"],"pubmed_abstract":["This study explores the structural properties and energy landscapes of the physiologically important bis(l-asparaginato)copper(II) [Cu(l-Asn)<sub>2</sub>] and (l-histidinato)(l-asparaginato)copper(II) [Cu(l-His)(l-Asn)]. The conformational analyses in the gas phase and implicitly modeled water medium, and magnetic parameters of electron paramagnetic resonance spectra were attained using density functional theory calculations. The apical Cu<sup>II</sup> coordination and hydrogen bonding were analyzed. Predicted lower-energy structures enabled the confirmation and, for apical bonding, also the refinement of structural proposals from literature. Available experimental results were indecisive regarding the amido-group binding in the Cu<sup>II</sup> equatorial plane in solutions, but the examin"],"journal":["ChemistryOpen"],"pubmed_title":["Conformational Analyses of Physiological Binary and Ternary Copper(II) Complexes with l-Asparagine and l-Histidine; Study of Tridentate Binding of Copper(II) in Aqueous Solution."],"pmcid":["PMC6607419"],"funding_grant_id":["IP-2014-09-3500"],"pubmed_authors":["Kelterer AM","Markovic M","Ramek M","Sabolovic J","Pejic J","Mutapcic I"],"additional_accession":[]},"is_claimable":false,"name":"Conformational Analyses of Physiological Binary and Ternary Copper(II) Complexes with l-Asparagine and l-Histidine; Study of Tridentate Binding of Copper(II) in Aqueous Solution.","description":"This study explores the structural properties and energy landscapes of the physiologically important bis(l-asparaginato)copper(II) [Cu(l-Asn)<sub>2</sub>] and (l-histidinato)(l-asparaginato)copper(II) [Cu(l-His)(l-Asn)]. The conformational analyses in the gas phase and implicitly modeled water medium, and magnetic parameters of electron paramagnetic resonance spectra were attained using density functional theory calculations. The apical Cu<sup>II</sup> coordination and hydrogen bonding were analyzed. Predicted lower-energy structures enabled the confirmation and, for apical bonding, also the refinement of structural proposals from literature. Available experimental results were indecisive regarding the amido-group binding in the Cu<sup>II</sup> equatorial plane in solutions, but the examin","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Jul","modification":"2025-04-22T20:34:15.476Z","creation":"2019-07-25T07:03:11Z"},"accession":"S-EPMC6607419","cross_references":{"pubmed":["31309033"],"doi":["10.1002/open.201900159"]}}