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

Kahlen, Jens; Peter, Christine; Donadio, Davide

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

Dateien

Kahlen_0-303090.pdf(318.33 KB)

Datum

2015

Autor:innen

Kahlen, Jens

Peter, Christine

Donadio, Davide

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

CrystEngComm ; 17 (2015), 36. - S. 6863-6867. - eISSN 1466-8033

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.

Fachgebiet (DDC)

540 Chemie

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ISO 690

KAHLEN, 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. 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}
}

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