Abstract
A problem of elucidation of structure of nanomaterials based on combination of proteins and polyether polymers is addressed on the monomeric level of single amino acids and oligomers of PEG-400 and OEG-5 polyethers. Efficiency of application of combined approach involving experimental electrospray mass spectrometry and computer modeling by molecular dynamics simulation is demonstrated. It is shown that oligomers of polyethers form stable complexes with amino acids valine, proline, histidine, glutamic, and aspartic acids. Molecular dynamics simulation has shown that stabilization of amino acid-polyether complexes is achieved due to winding of the polymeric chain around charged groups of amino acids. Structural motives revealed for complexes of single amino acids with polyethers can be realized in structures of protein-polyether nanoparticles currently designed for drug delivery.
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Acknowledgments
This work was partially supported by the Inter-Academy Program of Scientific cooperation between the National Academy of Sciences of Ukraine and Hungarian Academy of Sciences and by the grant N 37/12-nano of the National Academy of Sciences of Ukraine; authors are grateful to Dr. A. Gomory for her help with experiments and to the computer grid-cluster of the ILTPE of NAS of Ukraine for computer modeling facilities.
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Zobnina, V.G., Kosevich, M.V., Chagovets, V.V., Boryak, O.A. (2013). Study of Nanocomposites of Amino Acids and Organic Polyethers by Means of Mass Spectrometry and Molecular Dynamics Simulation. In: Fesenko, O., Yatsenko, L., Brodin, M. (eds) Nanomaterials Imaging Techniques, Surface Studies, and Applications. Springer Proceedings in Physics, vol 146. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-7675-7_22
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DOI: https://doi.org/10.1007/978-1-4614-7675-7_22
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