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Biointerphases

Journal for Biophysical Chemistry

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Dynamics of water at membrane surfaces: Effect of headgroup structure

Biointerphases volume 1, pages 98–105 (2006)Cite this article

Abstract

Atomistic molecular dynamics simulations of fully hydrated 1-palmitoyl-2-oleoylphosphatidylcholine (POPC), 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE), and 1-palmitoyl-2-oleoyl-phosphatidylglycerol (POPG) bilayers in the liquid-crystalline state were carried out to investigate the effect of different lipid headgroups on the dynamics of water at the bilayer surface in short 80 ps time scales. Results obtained in these studies show that the hydrogen bonding amine group of POPE and the glycerol group of POPG slow water motion more than the equivalent choline group of POPC. Therefore, it is surprising that the effect of a POPC bilayer surface on water dynamics is similar to that of POPE and POPG bilayers. That result is due to a much higher number of water molecules interacting with the choline group of POPC than hydrogen-bonded molecules interacting with amine or glycerol groups of POPE and POPG.

References

  1. R. M. Daniel, J. L. Finney, and M. Stoneham, Philos. Trans. R. Soc. London, Ser. B 359, 1143 (2004).

    Article  Google Scholar 

  2. J. Milhaud, Biochim. Biophys. Acta 1663, 19 (2004).

    Article  CAS  Google Scholar 

  3. L. R. Pratt and A. Pohorille, Chem. Rev. Washington, D.C. 102, 2671 (2002).

    CAS  Google Scholar 

  4. B. Bagchi, Chem. Rev. Washington, D.C. 105, 3197 (2005).

    CAS  Google Scholar 

  5. M.-C. Bellissent-Funel, J. Mol. Liq. 78, 19 (1998).

    Article  CAS  Google Scholar 

  6. S. Balasubramanian and B. Bagchi, J. Phys. Chem. B 106, 3668 (2002).

    Article  CAS  Google Scholar 

  7. D. Russo, P. Baglioni, E. Peroni, and J. Teixeira, Chem. Phys. 292, 235 (2003).

    Article  CAS  Google Scholar 

  8. S. Balasubramanian, S. Bandyopadhyay, S. Pal, and B. Bagchi, Curr. Sci. 85, 1571 (2003).

    CAS  Google Scholar 

  9. S. K. Pal, J. Peon, B. Bagchi, and A. H. Zewail, J. Phys. Chem. B 106, 12376 (2002).

    Article  CAS  Google Scholar 

  10. B. Halle, Philos. Trans. R. Soc. London, Ser. B 359, 1207 (2004).

    Article  CAS  Google Scholar 

  11. J. C. Smith, F. Merzel, A.-N. Bondar, A. Tournier, and S. Fischer, Philos. Trans. R. Soc. London, Ser. B 359, 1181 (2004).

    Article  CAS  Google Scholar 

  12. I. A. Beta, I. Michalarias, R. C. Ford, J. C. Li, and M.-C. Bellissent-Funel, Chem. Phys. 292, 451 (2003).

    Article  CAS  Google Scholar 

  13. I. Köper, M.-C. Bellissent-Funel, and W. Petry, J. Chem. Phys. 122, 01451 (2005).

    Article  Google Scholar 

  14. S. Konig, E. Sackmann, D. Richter, R. Zorn, C. Carlile, and T. M. Bayerl, J. Chem. Phys. 100, 3307 (1994).

    Article  Google Scholar 

  15. U. Kaatze, A. Dittrich, K.-D. Göpel, and R. Pottel, Chem. Phys. Lipids 35, 279 (1984).

    Article  CAS  Google Scholar 

  16. J. Fitter, R. E. Lechner, and N. A. Dencher, J. Phys. Chem. B 103, 8036 (1999).

    Article  CAS  Google Scholar 

  17. J. F. Nagle and M. C. Wiener, Biochim. Biophys. Acta 942, 1 (1988).

    Article  CAS  Google Scholar 

  18. O. Narayan, P. T. So, D. C. Turner, S. M. Gruner, M. W. Tate, and E. Shyamsunder, Phys. Rev. A 42, 7479 (1990).

    Article  CAS  Google Scholar 

  19. J. T. Gleeson, S. Erramilli, and S. M. Gruner, Biophys. J. 67, 706 (1994).

    Article  CAS  Google Scholar 

  20. V. L. Bronshteyn and P. L. Steponkus, Biophys. J. 65, 1853 (1993).

    Article  CAS  Google Scholar 

  21. M. Lafleur, M. Pigeon, M. Pezolet, and J. P. Caille, J. Phys. Chem. 93, 1522 (1989).

    Article  CAS  Google Scholar 

  22. M. Weik, U. Lehnert, and G. Zaccai, Biophys. J. 89, 3639 (2005).

    Article  CAS  Google Scholar 

  23. S.-J. Marrink and H. J. C. Berendsen, J. Phys. Chem. 98, 4155 (1994).

    Article  CAS  Google Scholar 

  24. S. Balasubramanian, S. Pal, and B. Bagchi, Phys. Rev. Lett. 89, 115505 (2002).

    Article  Google Scholar 

  25. S.-J. Marrink, M. Berkowitz, and H. J. C. Berendsen, Langmuir 9, 3122 (1993).

    Article  CAS  Google Scholar 

  26. T. Róg, K. Murzyn, and M. Pasenkiewicz-Gierula, Chem. Phys. Lett. 352, 323 (2002).

    Article  Google Scholar 

  27. K. Åman, E. Lindahl, O. Edholm, P. Hakansson, and P. O. Westlund, Biophys. J. 84, 102 (2003).

    Article  Google Scholar 

  28. S. Y. Bhide and M. L. Berkowitz, J. Chem. Phys. 123, 224702 (2005).

    Article  Google Scholar 

  29. M. Sega, R. Vallauri, and S. Melchionna, Phys. Rev. E 72, 041201 (2005).

    Article  Google Scholar 

  30. W. Dowhan, Annu. Rev. Biochem. 66, 199 (1997).

    Article  CAS  Google Scholar 

  31. S. Uran, A. Larsen, P. B. Jacobsen, and T. Skotland, J. Chromatogr., B: Biomed. Sci. Appl. 758, 265 (2001).

    Article  CAS  Google Scholar 

  32. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001).

    CAS  Google Scholar 

  33. O. Berger, O. Edholm, and F. Jahnig, Biophys. J. 72, 2002 (1997); web: http://moose.bio.ucalgary.ca/Downloads/lipid.itp

    Article  CAS  Google Scholar 

  34. D. P. Tieleman and H. J. C. Berendsen, J. Chem. Phys. 105, 4871 (1996); web: http://moose.bio.ucalgary.ca/Downloads/popc.itp

    Article  CAS  Google Scholar 

  35. D. Warren, www.gromacs.org/topologies/molecules.php

  36. W. Zhao, T. Róg, A. A. Gurtovenko, I. Vattulainen, and M. Karttunen, Biophys. J. in press.

  37. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman Reidel, Dordrecht, 1981.

    Google Scholar 

  38. B. Hess, H. Bekker, H. J. C. Berendsen, and J. G. E. M. Fraaije, J. Comput. Chem. 18, 1463 (1997).

    Article  CAS  Google Scholar 

  39. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).

    Article  CAS  Google Scholar 

  40. U. Essman, L. Perera, M. L. Berkowitz, H. L. T. Darden, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).

    Article  Google Scholar 

  41. M. Patra, E. Salonen, E. Terama, I. Vattulainen, R. Faller, B. W. Lee, J. Holopainen, and M. Karttunen, Biophys. J. 90, 1121 (2006).

    Article  CAS  Google Scholar 

  42. M. Patra, M. Karttunen, M. T. Hyvönen, E. Falck, and I. Vattulainen, J. Phys. Chem. B 108, 4485 (2004).

    Article  CAS  Google Scholar 

  43. M. Patra, M. Karttunen, M. T. Hyvönen, E. Falck, P. Lindqvist, and I. Vattulainen, Biophys. J. 84, 3636 (2003).

    Article  CAS  Google Scholar 

  44. K. Hinsen, J. Comput. Chem. 21, 79 (2000).

    Article  CAS  Google Scholar 

  45. T. Róg, K. Murzyn, K. Hinsen, and G. Kneller, J. Comput. Chem. 24, 657 (2003).

    Article  Google Scholar 

  46. K. Murzyn, T. Róg, G. Jezierski, Y. Takaoka, and M. Pasenkiewicz-Gierula, Biophys. J. 81, 170 (2001).

    Article  CAS  Google Scholar 

  47. P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2005).

    Article  Google Scholar 

  48. G. R. Kneller, V. Keiner, M. Kneller, and M. Schiller, Comput. Phys. Commun. 91, 191 (1995).

    Article  CAS  Google Scholar 

  49. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).

    Article  CAS  Google Scholar 

  50. W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc. 110, 1657 (1988).

    Article  CAS  Google Scholar 

  51. P. S. Charifson, R. G. Hiskey, and L. G. Pedersen, J. Comput. Chem. 11, 1181 (1990).

    Article  CAS  Google Scholar 

  52. C. Anezo, A. H. de Vries, H. D. Holtje, D. P. Tieleman, and S. J. Marrink, J. Phys. Chem. B 107, 9424 (2003).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Biophysics, Faculty of Biotechnology, Jagiellonian University, Krakow, Poland

    Krzysztof Murzyn, Marcin Kurdziel & Tomasz Róg

  2. Biophysics and Statistical Mechanics Group, Laboratory of Computational Engineering, Helsinki University of Technology, Espoo, Finland

    Wei Zhao & Tomasz Róg

  3. Department of Applied Mathematics, The University of Western Ontario, London, Ontario, Canada

    Mikko Karttunen

  4. Institute of Computer Science, AGH University of Science and Technology, Krakow, Poland

    Marcin Kurdziel

Authors
  1. Krzysztof Murzyn
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  2. Wei Zhao
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  3. Mikko Karttunen
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  4. Marcin Kurdziel
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  5. Tomasz Róg
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Correspondence to Mikko Karttunen.

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Murzyn, K., Zhao, W., Karttunen, M. et al. Dynamics of water at membrane surfaces: Effect of headgroup structure. Biointerphases 1, 98–105 (2006). https://doi.org/10.1116/1.2354573

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  • DOI: https://doi.org/10.1116/1.2354573