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Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling

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Abstract

Cellulose/collagen composites have been widely used in biomedicine and tissue engineering. Interfacial interactions are crucial in determining the final properties of cellulose/collagen composite. Molecular dynamics simulations were carried out to gain insights into the interactions between cellulose and collagen. It has been found that the structure of collagen remained intact during adsorption. The results derived from umbrella sampling showed that (110) and (\(1\bar{1}0\)) faces exhibited the strongest affinity with collagen (100) face came the second and (010) the last, which could be attributed to the surface roughness and hydrogen-bonding linkers involved water molecules. Cellulose planes with flat surfaces and the capability to form hydrogen-bonding linkers produce stronger affinity with collagen. The occupancy of hydrogen bonds formed between cellulose and collagen was low and not significantly contributive to the binding affinity. These findings provided insights into the interactions between cellulose and collagen at the molecular level, which may guide the design and fabrication of cellulose/collagen composites.

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Data availability

All data and software are available. All data generated or analyzed during this study are included in this published article (and its supplementary information files). Cellulose was built using Cellulose-Builder (https://cces.unicamp.br/2018/12/09/cellulose-builder/), which is open source. VMD was used for initial structure construction and trajectory visualization, which is free of charge (https://www.ks.uiuc.edu/Research/vmd/). GROMACS-5.1 was used to perform molecular dynamics simulations and umbrella sampling, which can be obtained free of charge (https://www.gromacs.org.documentation).

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Acknowledgements

The authors would like to acknowledge the Shaanxi Provincial Natural Science Basic Research Program for funding, as well as the reviewers for their comments and suggestions for improving the work.

Funding

This work was financially supported by the Natural Science Basic Research Plan in Shaanxi Province of China (2021JQ-537).

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  1. Huaiqin Ma and Qingwen Shi have contributed equally to this work.

Authors and Affiliations

  1. College of Bioresources Chemical and Materials Engineering, Shaanxi University of Science & Technology, Xi’an, 710021, China

    Huaiqin Ma, Qingwen Shi, Zhijian Li & Lulu Ning

  2. MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi’an Jiaotong University, Xi’an, 710049, China

    Xuhua Li

  3. Information Center, Shaanxi University of Science & Technology, Xi’an, 710021, China

    Junli Ren

  4. Xi’an Qujiang NO.1 High School, Xi’an, 710061, China

    Yuhan Wang

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Contributions

LN and ZL conceived the idea, designed the experiments, evaluated data. LN and HM wrote the manuscript. HM and LN performed molecular dynamics simulations and carried out the analysis. All authors reviewed, approved and contributed to the manuscript finalization.

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Ma, H., Shi, Q., Li, X. et al. Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling. J Comput Aided Mol Des 37, 39–51 (2023). https://doi.org/10.1007/s10822-022-00489-8

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