Skip to main content
SpringerLink
Log in

A molecular dynamics study on the nucleation of calcium phosphate regulated by collagen

  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

Molecular dynamics (MD) simulations have been used to study calcium phosphate formation regulated by collagen in solution. In this study, a collagen-like peptide molecule has been mixed with different types of ions for simulations of the early stage of biomineralization. We have compared one system containing calcium ions, and hydrogen phosphate ions to the other system containing calcium ions, phosphate ions and hydroxy ions in a water box containing a peptide molecule (1CAG) in the center. After the simulations, the radical distance function and coordination number profiles show that calcium ions and phosphate ions attract each other and form stable clusters in both systems studied. The hydroxy ions are attracted by calcium ions and the distance between them is close to that in hydroxyapatite, which is considered to play important roles in the formation of hydroxyapatite. The current results provide a useful approach to study the scenario of mineralizing collagen using MD methods.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. Lutolf MP, Hubbell JA (2005) Synthetic biomaterials as instructive extracellular microenvironments for morphogenesis in tissue engineering. Nat Biotechnol 23:47–55

    Article  Google Scholar 

  2. Place ES, Evans ND, Stevens MM (2009) Complexity in biomaterials for tissue engineering. Nat Mater 8:457–470

    Article  Google Scholar 

  3. George A, Ravindran S (2010) Protein templates in hard tissue engineering. Nano Today 5:254–266

    Article  Google Scholar 

  4. Woodruff MA, Lange C, Reichert J et al (2012) Bone tissue engineering: from bench to bedside. Mater Today 15:430–435

    Article  Google Scholar 

  5. Cui FZ, Li Y, Ge J (2007) Self-assembly of mineralized collagen composites. Mater Sci Eng R 57:1–27

    Article  Google Scholar 

  6. Hoyer B, Bernhardt A, Heinemann S et al (2012) Biomimetically mineralized salmon collagen scaffolds for application in bone tissue engineering. Biomacromolecules 13:1059–1066

    Article  Google Scholar 

  7. Colfen H (2010) Biomineralization: a crystal-clear view. Nat Mater 9:960–961

    Article  Google Scholar 

  8. Slepko A, Demkov AA (2011) First-principles study of the biomineral hydroxyapatite. Phys Rev B 84:134108

    Article  Google Scholar 

  9. Tamm T, Peld M (2006) Computational study of cation substitutions in apatites. J Solid State Chem 179:1581–1587

    Article  Google Scholar 

  10. Hu W, Ma J, Wang JL et al (2012) Fine structure study on low concentration zinc substituted hydroxyapatite nanoparticles. Mat Sci Eng C 32:2404–2410

    Article  Google Scholar 

  11. Bhowmik R, Katti KS, Katti D (2007) Molecular dynamics simulation of hydroxyapatite–polyacrylic acid interfaces. Polymer 48:664–674

    Article  Google Scholar 

  12. Zhang HP, Lu X, Leng Y et al (2009) Molecular dynamics simulations on the interaction between polymers and hydroxyapatite with and without coupling agents. Acta Biomater 5:1169–1181

    Article  Google Scholar 

  13. Filgueiras MRT, Mkhonto D, de Leeuw NH (2006) Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces. J Cryst Growth 294:60–68

    Article  Google Scholar 

  14. Streeter I, de Leeuw NH (2011) Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study. Proc R Soc A 467:2084–2101

    Article  Google Scholar 

  15. Madhan B, Thanikaivelan P, Subramanian V et al (2001) Molecular mechanics and dynamics studies on the interaction of gallic acid with collagen-like peptides. Chem Phys Lett 346:334–340

    Article  Google Scholar 

  16. de Leeuw NH (2002) Molecular dynamics simulations of the growth inhibiting effect of Fe2+, Mg2+, Cd2+, and Sr2+ on calcite crystal growth. J Phys Chem B 106:5241–5249

    Article  Google Scholar 

  17. Terra J, Jiang M, Ellis DE (2002) Characterization of electronic structure and bonding in hydroxyapatite: Zn substitution for Ca. Philos Mag A 82:2357–2377

    Article  Google Scholar 

  18. Bhowmik R, Katti KS, Katti DR (2009) Mechanisms of load–deformation behavior of molecular collagen in hydroxyapatite–tropocollagen molecular system: steered molecular dynamics study. J Eng Mech ASCE 135:413–421

    Article  Google Scholar 

  19. Hug S, Hunter GK, Goldberg H et al (2010) Ab initio simulations of peptide–mineral interactions. Phys Proc 4:51–60

    Article  Google Scholar 

  20. Nair AK, Gautieri A, Chang SW et al (2013) Molecular mechanics of mineralized collagen fibrils in bone. Nat Commun 4:1724

    Article  Google Scholar 

  21. Almora-Barrios N, de Leeuw NH (2010) A density functional theory study of the interaction of collagen peptides with hydroxyapatite surfaces. Langmuir 26:14535–14542

    Article  Google Scholar 

  22. Rimola A, Aschi M, Orlando R et al (2012) Does adsorption at hydroxyapatite surfaces induce peptide folding? insights from large-scale B3LYP calculations. J Am Chem Soc 134:10899–10910

    Article  Google Scholar 

  23. Qin Z, Gautieri A, Nair AK et al (2012) Thickness of hydroxyapatite nanocrystal controls mechanical properties of the collagen–hydroxyapatite interface. Langmuir 28:1982–1992

    Article  Google Scholar 

  24. Zhu WH, Wu P (2004) Surface energetics of hydroxyapatite: a DFT study. Chem Phys Lett 396:38–42

    Article  Google Scholar 

  25. Krishnamoorthy N, Yacoub MH, Yaliraki SN (2011) A computational modeling approach for enhancing self-assembly and biofunctionalisation of collagen biomimetic peptides. Biomaterials 32:7275–7285

    Article  Google Scholar 

  26. Almora-Barrios N, De Leeuw NH (2012) Molecular dynamics simulation of the early stages of nucleation of hydroxyapatite at a collagen template. Cryst Growth Des 12:756–763

    Article  Google Scholar 

  27. Mostafa NY, Brown PW (2007) Computer simulation of stoichiometric hydroxyapatite: structure and substitutions. J Phys Chem Solids 68:431–437

    Article  Google Scholar 

  28. Raiteri P, Gale JD, Quigley D et al (2010) Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: a new model for the calcite–water interface. J Phys Chem C 114:5997–6010

    Article  Google Scholar 

  29. Vacha R, Martinez-Veracoechea FJ, Frenkel D (2012) Intracellular release of endocytosed nanoparticles upon a change of ligand–receptor interaction. ACS Nano 6:10598–10605

    Google Scholar 

  30. Zhou H, Wu T, Dong X et al (2007) Adsorption mechanism of BMP-7 on hydroxyapatite (001) surfaces. Biochem Biophs Res Commun 361:91–96

    Article  Google Scholar 

  31. Shen JW, Wu T, Wang Q et al (2008) Molecular simulation of protein adsorption and desorption on hydroxyapatite surfaces. Biomaterials 29:513–532

    Article  Google Scholar 

  32. Phillips JC, Braun R, Wang W et al (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26:1781–1802

    Article  Google Scholar 

  33. Yang Y, Cui QA, Sahai N (2010) How does bone sialoprotein promote the nucleation of hydroxyapatite? A molecular dynamics study using model peptides of different conformations. Langmuir 26:9848–9859

    Article  Google Scholar 

  34. Park S, Radmer RJ, Klein TE et al (2005) A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptides. J Comput Chem 26:1612–1616

    Article  Google Scholar 

Download references

Acknowledgements

This work was supported by the National Basic Research Program of China (Grant No: 2012CB933601), the National Natural Science Foundation of China (Grant No: 51202075), the National Key Technology Research and Development Program of China (Grant No: 2012BAI17B02), and the National High Technology Research and Development Program of China (Grant No: 2012AA020503).

Author information

Authors and Affiliations

  1. Advanced Biomaterials and Tissue Engineering Center, Huazhong University of Science and Technology, Wuhan, 430074, People’s Republic of China

    Jun Ma

  2. Department of Biomedical Engineering, Huazhong University of Science and Technology, Life Science Building, 1037 Luoyu Road, Wuhan, 430074, People’s Republic of China

    Jun Ma

Authors
  1. Jun Ma
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jun Ma.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Ma, J. A molecular dynamics study on the nucleation of calcium phosphate regulated by collagen. J Mater Sci 49, 3099–3106 (2014). https://doi.org/10.1007/s10853-013-8011-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10853-013-8011-4

Keywords

Search

Navigation