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A description of hydrogen bonds in the chromium(III)-crosslinked collagen: insight from the molecular dynamics simulation

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Abstract

The paper investigated the conformation and stability of the chromium(III)-crosslinked collagen fibers under different moisture contents by the molecular dynamics method, focusing on making a qualitative and quantitative analysis for the H-bonds. The water-mediated hydrogen bonding and direct hydrogen bonding interaction between neighboring bundles are the main driving force of the assembly of collagen fibrils. The right amount of moisture can well trig the conformation of collagen fibrils, during which water acts as a crosslinking role through the bridging hydrogen bonds. The Gly, Glu, Arg, Asp, and Lys play major roles in the formation of the direct hydrogen bonds, in which the amino acid with a long side chain, such as Arg and Glu, is particularly likely to form intrachain hydrogen bonds. The competition and disturbance of the water molecules lead to the great loss of the direct H-bonds. Anyway, a certain amount of intrachain hydrogen bonds is able to block the active sites in collagen and keep these sites away from the other molecules.

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Acknowledgments

This work was financially by the Project of Natural Science Foundation of Shandong Province (ZR2014EMM020), the National Natural Science Foundation of China (Nos. 21376125 and 21477065), and the Foundation of Development and Application of Urban Clean Air Planning and Management Tool (G-1210-17094). This work was technically supported by the Open Project Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province. This software NAMD was provided by the Theoretical and Computational Biophysics group, NIH Center for Macromolecular Modeling and Bioinformatics, at the Beckman Institute, University of Illinois at Urbana-Champaign.

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  1. Shandong Provincial Key Laboratory of Fine Chemicals, School of Chemistry and Pharmaceutical Engineering, School of Information, Qilu University of Technology, Jinan, 250353, Shandong, China

    Yun-qiao Ding, Dong-hui Guo, Jin-yong Cheng, Hua-yong Zhang & Meng-meng Sui

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  1. Yun-qiao Ding
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  2. Dong-hui Guo
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  3. Jin-yong Cheng
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  4. Hua-yong Zhang
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Correspondence to Yun-qiao Ding.

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Ding, Yq., Guo, Dh., Cheng, Jy. et al. A description of hydrogen bonds in the chromium(III)-crosslinked collagen: insight from the molecular dynamics simulation. Struct Chem 27, 1255–1263 (2016). https://doi.org/10.1007/s11224-016-0752-7

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