{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Mathew R"],"funding":["Stiftelsen f??r??Strategisk Forskning"],"pagination":["10985-11004"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8503883"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["125(39)"],"pubmed_abstract":["<i>O</i>-phospho-l-serine (Pser) and its Ca salt, Ca[<i>O</i>-phospho-l-serine]·H<sub>2</sub>O (CaPser), play important roles for bone mineralization and were recently also proposed to account for the markedly improved bone-adhesive properties of Pser-doped calcium phosphate-based cements for biomedical implants. However, the hitherto few proposed structural models of Pser and CaPser were obtained by X-ray diffraction, thereby leaving the proton positions poorly defined. Herein, we refine the Pser and CaPser structures by density functional theory (DFT) calculations and contrast them with direct interatomic-distance constraints from two-dimensional (2D) nuclear magnetic resonance (NMR) correlation experimentation at fast magic-angle spinning (MAS), encompassing double-quantum-single-quantu"],"journal":["The journal of physical chemistry. B"],"pubmed_title":["Refined Structures of <i>O</i>-Phospho-l-serine and Its Calcium Salt by New Multinuclear Solid-State NMR Crystallography Methods."],"pmcid":["PMC8503883"],"funding_grant_id":["501100001729 / RMA15-0110"],"pubmed_authors":["Stevensson B","Eden M","Mathew R"],"additional_accession":[]},"is_claimable":false,"name":"Refined Structures of <i>O</i>-Phospho-l-serine and Its Calcium Salt by New Multinuclear Solid-State NMR Crystallography Methods.","description":"<i>O</i>-phospho-l-serine (Pser) and its Ca salt, Ca[<i>O</i>-phospho-l-serine]·H<sub>2</sub>O (CaPser), play important roles for bone mineralization and were recently also proposed to account for the markedly improved bone-adhesive properties of Pser-doped calcium phosphate-based cements for biomedical implants. However, the hitherto few proposed structural models of Pser and CaPser were obtained by X-ray diffraction, thereby leaving the proton positions poorly defined. Herein, we refine the Pser and CaPser structures by density functional theory (DFT) calculations and contrast them with direct interatomic-distance constraints from two-dimensional (2D) nuclear magnetic resonance (NMR) correlation experimentation at fast magic-angle spinning (MAS), encompassing double-quantum-single-quantu","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Oct","modification":"2025-04-19T01:07:53.044Z","creation":"2022-02-11T12:02:34.885Z"},"accession":"S-EPMC8503883","cross_references":{"pubmed":["34553936"],"doi":["10.1021/acs.jpcb.1c05587"]}}