Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution : insights into peptide-induced polymorph selection

Lade...
Vorschaubild
Dateien
Kahlen_0-303090.pdf
Kahlen_0-303090.pdfGröße: 318.33 KBDownloads: 220
Datum
2015
Autor:innen
Kahlen, Jens
Donadio, Davide
Herausgeber:innen
Kontakt
ISSN der Zeitschrift
Electronic ISSN
ISBN
Bibliografische Daten
Verlag
Schriftenreihe
Auflagebezeichnung
DOI (zitierfähiger Link)
ArXiv-ID
Internationale Patentnummer
Angaben zur Forschungsförderung
Projekt
Open Access-Veröffentlichung
Open Access Hybrid
Sammlungen
Core Facility der Universität Konstanz
Gesperrt bis
Titel in einer weiteren Sprache
Forschungsvorhaben
Organisationseinheiten
Zeitschriftenheft
Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published
Erschienen in
CrystEngComm. 2015, 17(36), pp. 6863-6867. eISSN 1466-8033. Available under: doi: 10.1039/C5CE00676G
Zusammenfassung

The presence of oligopeptides often has a drastic impact on the nucleation and crystal growth of calcium-containing minerals. Molecular simulation of complexes of peptides with Ca2+ ions can give mechanistic insight into how the pre-alignment of ions from solution by additives may steer the crystallization of calcium rich minerals into different polymorphs. We exploit advanced molecular modeling techniques to sample and analyze the complex multidimensional configurational space of aqueous solutions of oligo-glutamate and Ca2+ ions. We find that glutamate oligomers induce the formation of patterns in the associated Ca2+ ions in solution, which can serve as templates for the growth of different calcium oxalate pseudopolymorphs - depending on the peptide length, in excellent agreement with experimental observations. Glutamate decamers prestructure the Ca2+ ions in remarkable correspondence with typical distances in calcium oxalate dihydrate. These are distinct from those in calcium oxalate trihydrate which typically grows in the absence of peptide or in the presence of shorter glutamate oligomers such as pentamers.

Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
540 Chemie
Schlagwörter
Konferenz
Rezension
undefined / . - undefined, undefined
Zitieren
ISO 690KAHLEN, Jens, Christine PETER, Davide DONADIO, 2015. Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution : insights into peptide-induced polymorph selection. In: CrystEngComm. 2015, 17(36), pp. 6863-6867. eISSN 1466-8033. Available under: doi: 10.1039/C5CE00676G
BibTex
@article{Kahlen2015Molec-33164,
  year={2015},
  doi={10.1039/C5CE00676G},
  title={Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution : insights into peptide-induced polymorph selection},
  number={36},
  volume={17},
  journal={CrystEngComm},
  pages={6863--6867},
  author={Kahlen, Jens and Peter, Christine and Donadio, Davide}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/33164">
    <dc:language>eng</dc:language>
    <dc:creator>Peter, Christine</dc:creator>
    <dcterms:abstract xml:lang="eng">The presence of oligopeptides often has a drastic impact on the nucleation and crystal growth of calcium-containing minerals. Molecular simulation of complexes of peptides with Ca&lt;sup&gt;2+&lt;/sup&gt; ions can give mechanistic insight into how the pre-alignment of ions from solution by additives may steer the crystallization of calcium rich minerals into different polymorphs. We exploit advanced molecular modeling techniques to sample and analyze the complex multidimensional configurational space of aqueous solutions of oligo-glutamate and Ca&lt;sup&gt;2+&lt;/sup&gt; ions. We find that glutamate oligomers induce the formation of patterns in the associated Ca&lt;sup&gt;2+&lt;/sup&gt; ions in solution, which can serve as templates for the growth of different calcium oxalate pseudopolymorphs - depending on the peptide length, in excellent agreement with experimental observations. Glutamate decamers prestructure the Ca&lt;sup&gt;2+&lt;/sup&gt; ions in remarkable correspondence with typical distances in calcium oxalate dihydrate. These are distinct from those in calcium oxalate trihydrate which typically grows in the absence of peptide or in the presence of shorter glutamate oligomers such as pentamers.</dcterms:abstract>
    <dc:contributor>Donadio, Davide</dc:contributor>
    <dc:rights>Attribution 3.0 Unported</dc:rights>
    <dcterms:rights rdf:resource="http://creativecommons.org/licenses/by/3.0/"/>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dc:contributor>Kahlen, Jens</dc:contributor>
    <dc:creator>Kahlen, Jens</dc:creator>
    <dcterms:issued>2015</dcterms:issued>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2016-03-01T13:34:59Z</dcterms:available>
    <dc:creator>Donadio, Davide</dc:creator>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/33164/3/Kahlen_0-303090.pdf"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2016-03-01T13:34:59Z</dc:date>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dcterms:title>Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution : insights into peptide-induced polymorph selection</dcterms:title>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/33164"/>
    <dc:contributor>Peter, Christine</dc:contributor>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/33164/3/Kahlen_0-303090.pdf"/>
  </rdf:Description>
</rdf:RDF>
Interner Vermerk
xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter
Kontakt
URL der Originalveröffentl.
Prüfdatum der URL
Prüfungsdatum der Dissertation
Finanzierungsart
Kommentar zur Publikation
Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Diese Publikation teilen