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Density Functional Theory Calculations and Molecular Dynamics Simulations of the Interaction of Bio-molecules with Hydroxyapatite Surfaces in an Aqueous Environment

  • Neyvis Almora-Barrios (a1) and Nora H de Leeuw (a2)
Abstract
Abstract

In view of the importance of the hydroxyapatite/collagen composite of both natural bone tissue and synthetic biomaterials for hard tissue replacement, we have employed a combination of electronic structure calculations based on the Density Functional Theory and molecular dynamics simulations to investigate the adsorption of three major collagen I amino acids, as well as a complete peptide strand, at two hydroxyapatite surfaces, both in vacuo and in a liquid water environment. The free amino acids as well as the peptide form multiple interactions with the surfaces and bind more strongly to the (01.0) surface than the (0001) surface, in agreement with experiment, which has found that in natural bone the (01.0) surface grows preferentially from a collagen matrix.

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1. Deer W.A., Howie R.A. and Zussman J., An introduction to the rock-forming minerals (Longman, Harlow, UK, 1992).
2. Narasaraju T.S.B. and Phebe D.E., J. Mater. Sci. 31, 1 (1996).
3. Ducheyne P. and Qiu Q., Biomaterials 20, 2287 (1999).
4. Fratzl P., Gupta H.S., Paschalis E.P. and Roschger P., J. Mater. Chem. 14, 2115 (2004).
5. Stevens M.M. and George J.H., Science 310, 1135 (2005).
6. Du C., Falini G., Fermani S., Abbott C. and Moradian-Oldak J., Science 307, 1450 (2005).
7. Kirkham J., Brookes S.J., Shore R.C., Wood S.R., Smith D.A., Zhang J., Chen H.F. and Robinson C., Current Opinion in Colloid & Interface Sci. 7, 124 (2002).
8. Minton A.P., Biophys. J. 76, 176 (1999).
9. Smith C.E. and Nanci A., Anatomical Record 245, 186 (1996).
10. Wen H.B., Fincham A.G. and Moradian-Oldak J., Matrix Biology 20, 387 (2001).
11. Vanderby R., J. Biomechanics 36, 1523 (2003).
12. Ambrosio A.M.A., Sahota J.S., Khan Y. and Laurencin C.T., Biomed J.. Mater. Res. -Appl. Biomater. 58, 295 (2001).
13. Cho S.B., Miyaji F., Kokubo T., Nakanishi K., Soga N. and Nakamura T., J. Mat. Sci. – Mat. Medicine 9, 279 (1998).
14. Baig A.A., Fox J.L., Young R.A., Wang Z., Hsu J., Higuchi W.I., Chettry A., Zhuang H. and Otsuka M., Calcif. Tissue Int. 64, 437 (1999).
15. Ordejon P., Artacho E. and Soler J.M., Phys. Rev. B 53, 10441 (1996).
16. Kohn W. and Sham L.J., Phys. Rev. 140, 1133 (1965).
17. Perdew J.P., Burke K. and Ernzerhof M., Phys. Rev. Lett. 77, 3865 (1996).
18. Troullier N. and Martins J.L., Phys. Rev. B 43, 8861 (1991).
19. Anglada E., Soler J.M., Junquera J. and Artacho E., Phys. Rev. B 66, 205101 (2002).
20. Junquera J., Paz O., Sanchez-Portal D. and Artacho E., Phys. Rev. B 64, 235111 (2001).
21. Fernandez-Serra M.V., Junquera J., Jelsch C., Lecomte C. and Artacho E., Solid State Commun. 116, 395 (2000.
22. Smith W. and Forester T.R., J. Mol. Graph. 14, 136 (1996).
23. de Leeuw N.H., J. Phys. Chem. B 108, 1809 (2004).
24. de Leeuw N.H., Phys. Chem. Chem. Phys. 6, 1860 (2004).
25. de Leeuw N.H. and Rabone J.A.L., Cryst. Eng. Comm. 9, 1178 (2007).
26. Verlet L., Phys. Rev. 195, 98 (1967).
27. Nosé S., J. Chem. Phys. 81, 511 (1984).
28. Hoover W.G., Phys. Rev. A 31, 1695 (1985).
29. Born M. and Huang K., Dynamical theory of crystal lattices (Clarendon Press, Oxford 1954).
30. Dick B.G. and Overhauser A.W., Phys. Rev. 112, 90 (1958).
31. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W. and Kollman P.A., J. Amer. Chem. Soc. 117, 5179 (1995).
32. Wang J.M., Cieplak P. and Kollman P.A., J. Comput. Chem. 21, 1049 (2000).
33. Walser R., Hunenberger P.H. and van Gunsteren W.F., Proteins-Structure Function and Genetics 43, 509 (2001).
34. Robinson J., Cukrowski I., Marques H.M., J. Molec. Struct. 825, 134 (2006).
35. Stork L., Muller P., Dronskowski R., Ortlepp J.R., Z. Kristall. 220, 201 (2005).
36. de Leeuw N.H., Chem. Commun. 1646 (2001).
37. Koutsopoulos S. and Dalas E., Langmuir 16, 6739 (2000); J. Cryst. Growth 216, 443 (2000).
38. Prockop D.J. and Kivirikko K.I., Ann. Rev. Biochem. 64, 403 (1995).
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