Nuclear Magnetic Resonance and Metadynamics Simulations Reveal the Atomistic Binding of ʟ-Serine and O-Phospho-ʟ-Serine at Disordered Calcium Phosphate Surfaces of Biocements

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Fältnamn	Indikatorer	Metadata
000		04045naa a2200445 4500
001		oai:DiVA.org:su-210662
003		SwePub
008		221123s2022 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
009		oai:prod.swepub.kib.ki.se:150794785
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-2106622 URI
024	7	a https://doi.org/10.1021/acs.chemmater.2c021122 DOI
024	7	a http://kipublications.ki.se/Default.aspx?queryparsed=id:1507947852 URI
040		a (SwePub)sud (SwePub)ki
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Mathew, Renny,d 1982-u Stockholms universitet,Institutionen för material- och miljökemi (MMK)4 aut0 (Swepub:su)rmath
245	1 0	a Nuclear Magnetic Resonance and Metadynamics Simulations Reveal the Atomistic Binding of ʟ-Serine and O-Phospho-ʟ-Serine at Disordered Calcium Phosphate Surfaces of Biocements
264		c 2022-09-26
264	1	b American Chemical Society (ACS),c 2022
338		a print2 rdacarrier
520		a Interactions between biomolecules and structurally disordered calcium phosphate (CaP) surfaces are crucial for the regulation of bone mineralization by noncollagenous proteins, the organization of complexes of casein and amorphous calcium phosphate (ACP) in milk, as well as for structure–function relationships of hybrid organic/inorganic interfaces in biomaterials. By a combination of advanced solid-state NMR experiments and metadynamics simulations, we examine the detailed binding of O-phospho-l-serine (Pser) and l-serine (Ser) with ACP in bone-adhesive CaP cements, whose capacity of gluing fractured bone together stems from the close integration of the organic molecules with ACP over a subnanometer scale. The proximity of each carboxy, aliphatic, and amino group of Pser/Ser to the Ca2+ and phosphate species of ACP observed from the metadynamics-derived models agreed well with results from heteronuclear solid-state NMR experiments that are sensitive to the 13C–31P and 15N–31P distances. The inorganic/organic contacts in Pser-doped cements are also contrasted with experimental and modeled data on the Pser binding at nanocrystalline HA particles grown from a Pser-bearing aqueous solution. The molecular adsorption is driven mainly by electrostatic interactions between the negatively charged carboxy/phosphate groups and Ca2+ cations of ACP, along with H bonds to either protonated or nonprotonated inorganic phosphate groups. The Pser and Ser molecules anchor at their phosphate/amino and carboxy/amino moieties, respectively, leading to an extended molecular conformation across the surface, as opposed to an “upright standing” molecule that would result from the binding of one sole functional group.
650	7	a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
700	1	a Stevensson, Baltzar,d 1975-u Stockholms universitet,Institutionen för material- och miljökemi (MMK)4 aut0 (Swepub:su)baltzar
700	1	a Pujari-Palmer, Michael4 aut
700	1	a Wood, Christopher S.4 aut
700	1	a Chivers, Phillip R. . A. .u Karolinska Institutet4 aut
700	1	a Spicer, Christopher D.4 aut
700	1	a Autefage, Hélène4 aut
700	1	a Stevens, Molly M.u Karolinska Institutet4 aut
700	1	a Engqvist, Håkan4 aut
700	1	a Edén, Mattiasu Stockholms universitet,Institutionen för material- och miljökemi (MMK)4 aut0 (Swepub:su)eden
710	2	a Stockholms universitetb Institutionen för material- och miljökemi (MMK)4 org
773	0	t Chemistry of Materialsd : American Chemical Society (ACS)g 34:19, s. 8815-8830q 34:19<8815-8830x 0897-4756x 1520-5002
856	4	u https://doi.org/10.1021/acs.chemmater.2c02112y Fulltext
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-210662
856	4 8	u https://doi.org/10.1021/acs.chemmater.2c02112
856	4 8	u http://kipublications.ki.se/Default.aspx?queryparsed=id:150794785

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