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Tsukanov AA, Psakhie SG. Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study. Sci Rep. 2016;6:19986doi: 10.1038/srep19986.
Tsukanov, A. A., & Psakhie, S. G. (2016). Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study. Scientific reports, 619986. https://doi.org/10.1038/srep19986
Tsukanov, A A, and Psakhie, S G. "Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study." Scientific reports vol. 6 (2016): 19986. doi: https://doi.org/10.1038/srep19986
Tsukanov AA, Psakhie SG. Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study. Sci Rep. 2016 Jan 28;6:19986. doi: 10.1038/srep19986. PMID: 26817816; PMCID: PMC4730197.
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Sci Rep. 2016 Jan 28;6:19986. doi: 10.1038/srep19986.

Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study.

Scientific reports

A A Tsukanov, S G Psakhie

Affiliations

  1. Skolkovo Institute of Science and Technologies, Moscow, 143026, Russia.
  2. Tomsk Polytechnic University, Tomsk, 634050, Russia.
  3. Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia.

PMID: 26817816 PMCID: PMC4730197 DOI: 10.1038/srep19986

Abstract

The application of hybrid and hierarchical nanomaterials based on layered hydroxides and oxyhydroxides of metals is a swiftly progressing field in biomedicine. Layered double hydroxides (LDH) possess a large specific surface area, significant surface electric charge and biocompatibility. Their physical and structural properties enable them to adsorb various kinds of anionic species and to transport them into cells. However, possible side effects resulting from the interaction of LDH with anions of the intercellular and intracellular medium need to be considered, since such interaction can potentially disrupt ion transport, signaling processes, apoptosis, nutrition and proliferation of living cells. In the present paper molecular dynamics is used to determine the energies of interaction of organic anions (aspartic acid, glutamic acid and bicarbonate) with a fragment of layered double hydroxide Mg/Al-LDH. The average number of hydrogen bonds between the anions and the hydroxide surface and characteristic binding configurations are determined. Possible effects of LDH on the cell resulting from binding of protein fragments and replacement of native intracellular anions with delivered anions are considered.

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