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Area of Science:

  • Biomaterials Science
  • Surface Chemistry
  • Computational Biophysics

Background:

  • Protein adsorption is critical for cell-material interactions, yet quantitative understanding of influencing factors like surface doping is limited.
  • Hydroxyapatite (HA) is a key biomaterial, and its surface properties, including doping with ions like strontium (Sr2+), can modulate biological responses.
  • Fibronectin (FN) is a crucial protein mediating cell adhesion to biomaterial surfaces.

Purpose of the Study:

  • To investigate the molecular-level mechanism and kinetics of fibronectin (FN) adsorption on Sr2+-doped HA (001) surfaces using molecular dynamics (MD) simulations.
  • To quantitatively assess the impact of Sr2+ doping on FN adsorption, electrostatic interactions, and protein structural stability.

Main Methods:

  • All-atom molecular dynamics (MD) simulations were employed to study FN adsorption on pure and Sr2+-doped HA (001) surfaces at 300 K.
  • Steered molecular dynamics (SMD) simulations were used to determine rupture forces for FN detachment.
  • Analysis included electrostatic interactions, Hofmeister effect correlation, interaction energy trends, root mean square deviation (RMSD), and root mean square fluctuation (RMSF).

Main Results:

  • Sr2+ doping significantly modifies electrostatic interactions between FN and HA, enhancing FN adhesion compared to pure HA.
  • 10 mol% Sr-doped HA demonstrated the most effective FN adsorption, correlating with the Hofmeister effect.
  • Sr2+ influences FN secondary structure stability and residue flexibility, while the cell-binding RGD motif availability remains largely unaffected.

Conclusions:

  • Sr2+ doping is a viable strategy to improve FN adsorption on HA surfaces for enhanced biomaterial performance.
  • MD simulations provide molecular-level insights into the effects of ion doping on protein-surface interactions.
  • The findings support the use of doped HA in applications requiring controlled protein adsorption and cell adhesion.