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. 2017 Jul 11;7:5050. doi: 10.1038/s41598-017-05197-0

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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(a) The RDFs of C10/G10 around different types of chitosan. (b) Number of contact atoms between chitosan and C10/G10 as a function of simulation time. (c) Inter-molecular H-bond numbers between functional groups in chitosan and different parts of nucleotide (C10/G10: total number of H-bond formed between chitosan and C10/G10; PO: phosphate; base: guanine or cystosine). (d) The snapshots of –NH2 chitosan/G10 system at the end of 100 ns MD simulation (blue: chitosan, yellow: G10, red: base). All bases in G10 were displayed in red to better understand the role of base-base interaction in aggregation of G10. Water molecules were omitted for clarity.