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Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses

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Abstract

Molecular dynamics (MD) simulations were carried out to study the behavior of human receptor molecule in the hemagglutinin (HA) of 1918 and 2009 H1N1 influenza viruses respectively. The 2009 HA model was obtained by virtually mutating the 1918 HA crystal structure based on A/Mexico City/MCIG01/2009(H1N1) segment 4 sequence. We found that human receptor molecule has no binding preference between the 2009 HA and the 1918 HA. In addition, among the four sugar moieties in the human receptor molecule, sialic acid contributes the most to the electrostatic and non-polar interaction energy during binding. Furthermore, the hydrogen bonds between sialic acid and the surrounding residues in 1918 HA are preserved in 2009 HA. We also found that the mutated residues contribute to a more favorable binding of hemagglutinin to the human receptor molecule.

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Acknowledgments

DWZ is supported in part by Nanyang Technological University start-up grant, and in part by Singapore AcRF Tier 1 Grant of M52110095. DWZ would like to acknowledge and thank NTU HPC support and resources.

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Authors and Affiliations

  1. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371, Singapore

    Angelina Noviani Lee, Yossa Dwi Hartono, Min Li Leow, Xue-wei Liu & Dawei Zhang

  2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China

    Tiedong Sun & Xuri Huang

Authors
  1. Angelina Noviani Lee
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  2. Yossa Dwi Hartono
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  3. Tiedong Sun
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  4. Min Li Leow
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  5. Xue-wei Liu
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  6. Xuri Huang
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  7. Dawei Zhang
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Correspondence to Xuri Huang or Dawei Zhang.

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Lee, A.N., Hartono, Y.D., Sun, T. et al. Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses. J Mol Model 17, 1635–1641 (2011). https://doi.org/10.1007/s00894-010-0867-5

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  • DOI: https://doi.org/10.1007/s00894-010-0867-5

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