Abstract
The interactions between neutral Al12X(I h ) (X = Al, C, N and P) nanoparticles and DNA nucleobases, namely adenine (A), thymine (T), guanine (G) and cytosine (C), as well as the Watson−Crick base pairs (BPs) AT and GC, were investigated by means of density functional theory computations. The Al12X clusters can tightly bind to DNA bases and BPs to form stable complexes with negative binding Gibbs free energies at room temperature, and considerable charge transfers occur between the bases/BPs and the Al12X clusters. These strong interactions, which are also expected for larger Al nanoparticles, may have potentially adverse impacts on the structure and stability of DNA and thus cause its dysfunction.
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Acknowledgments
This research has been supported in China by the National Science Foundation of China (Grant No. 20921004) and in the United States by the National Science Foundation (Grant EPS-1010094), the Institutional Research Fund of University of Puerto Rico, and the US Environmental Protection Agency (EPA Grant No. RD-83385601). We thank Computational Center for Nanotechnology Innovations (CCNI) and TeraGrid for providing computational resources.
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ESM 1
Supporting information available. The geometries and the relative energies of the optimized base/BP–Al12X complexes, the BSSE corrected binding energies and the binding Gibbs free energies at different temperatures of the base/BP–Al12X complexes, as well as the full citation of [33]. (DOC 17162 kb)
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Jin, P., Chen, Y., Zhang, S.B. et al. Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity. J Mol Model 18, 559–568 (2012). https://doi.org/10.1007/s00894-011-1085-5
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DOI: https://doi.org/10.1007/s00894-011-1085-5