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

被引:47
|
作者
Tsukanov, A. A. [1 ,2 ]
Psakhie, S. G. [1 ,2 ,3 ]
机构
[1] Skolkovo Inst Sci & Technol, Moscow 143026, Russia
[2] Tomsk Polytech Univ, Tomsk 634050, Russia
[3] Inst Strength Phys & Mat Sci SB RAS, Tomsk 634055, Russia
来源
SCIENTIFIC REPORTS | 2016年 / 6卷
基金
俄罗斯科学基金会;
关键词
INTERLAYER STRUCTURE; SIMULATION; CLAY; RELEASE; AMINO; WATER; INTERCALATION; MICROSPHERES; CHLORIDE; NANOPARTICLES;
D O I
10.1038/srep19986
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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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页数:8
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