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Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

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  • Köhler, Mateus Henrique
  • Barbosa, Rafael C.
  • da Silva, Leandro B.
  • Barbosa, Marcia C.

Abstract

Molecular dynamics simulations were performed to study the water structure and dynamics in the hydration shell of the globular TS-Kappa protein. The results show that for a wide range of temperatures the diffusion coefficient of water near the protein surface is lower than in bulk. A crossover in the diffusion behavior of hydration water is observed at different temperatures for hydrophilic and hydrophobic vicinities. We have found a correlation between the crossover in the hydrophilic case and the protein dynamical transition. An explanation in terms of the competition between water–water water–protein H-bond formation is provided based on H-bond network analysis.

Suggested Citation

  • Köhler, Mateus Henrique & Barbosa, Rafael C. & da Silva, Leandro B. & Barbosa, Marcia C., 2017. "Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 468(C), pages 733-739.
    • Handle: RePEc:eee:phsmap:v:468:y:2017:i:c:p:733-739
    DOI: 10.1016/j.physa.2016.11.127
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    References listed on IDEAS

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    1. Giorgio Schirò & Yann Fichou & Francois-Xavier Gallat & Kathleen Wood & Frank Gabel & Martine Moulin & Michael Härtlein & Matthias Heyden & Jacques-Philippe Colletier & Andrea Orecchini & Alessandro P, 2015. "Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins," Nature Communications, Nature, vol. 6(1), pages 1-8, May.
    2. Barbosa, Rafael de C. & Barbosa, Marcia C., 2015. "Hydration shell of the TS-Kappa protein: Higher density than bulk water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 439(C), pages 48-58.
    3. Netz, Paulo.A & Starr, Francis.W & Barbosa, Marcia C & Stanley, H.Eugene, 2002. "Relation between structural and dynamical anomalies in supercooled water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 314(1), pages 470-476.
    4. Andreas Ostermann & Robert Waschipky & Fritz G. Parak & G. Ulrich Nienhaus, 2000. "Ligand binding and conformational motions in myoglobin," Nature, Nature, vol. 404(6774), pages 205-208, March.
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    Cited by:

    1. Köhler, Mateus Henrique & Bordin, José Rafael & da Silva, Leandro B. & Barbosa, Marcia C., 2018. "Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 490(C), pages 331-337.

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