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Studying the Adsorption of Polymers and Biomolecules on Surfaces Using Enhanced Sampling Methods

  • Michael P. Allen (a1) and Adam D Swetnam (a1)

We discuss how to use Wang-Landau simulations in an efficient manner to investigate the statistical mechanics of individual lattice polymers and peptides adsorbed at a planar surface. For nearest neighbor interactions, we show that a single Wang-Landau simulation, recording the density of states as a function of numbers of internal contacts and of surface beads, is sufficient to give a full description of the phase behavior of both adsorbed and desorbed states of single molecules. It is not necessary to introduce a second confining wall. Moreover, moves are never rejected due to overlap with the surface.

The proposed “wall-free” method has already been applied to homo-polymers and hetero-polymers (lattice peptides using the HP model) on a uniform surface, and on regularly patterned surfaces. We give here a specific example to indicate how the relative adsorption strengths of a given peptide on different surfaces may be calculated.

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1.K. F. Lau and K. A. Dill , Macromolecules 22, 3986 (1989).

2.Y. W. Li , T. Wüst and D. P. Landau , Comput. Phys. Commun. 182, 1896 (2011).

4.M. Bachmann and W. Janke , J. Chem. Phys. 120, 6779 (2004).

5.R. Schiemann , M. Bachmann and W. Janke , Comput. Phys. Commun. 166, 8 (2005).

6.M. Bachmann and W. Janke , Phys. Rev. Lett. 95, 058102 (2005).

8.M. Bachmann and W. Janke , Phys. Rev. E 73 041802 (2006).

9.F. Rampf , K. Binder and W. Paul , J. Polym. Sci. B 44, 2542 (2006).

10.J. F. Zhang , S. C. Kou and J. S. Liu , J. Chem. Phys. 126, 225101 (2007).

11.Y. Cheng , G. R. Liu , Z. R. Li , C. Lu and D. Mi , J. Phys. D 41, 055308 (2008).

12.J. Luettmer-Strathmann , F. Rampf , W. Paul and K. Binder , J. Chem. Phys. 128, 064903 (2008).

13.A L Owczarek , A Rechnitzer , J Krawczyk and T Prellberg , J. Phys. A 40, 13257 (2007).

14.J. Krawczyk , A. L. Owczarek , T. Prellberg and A. Rechnitzer , Europhys. Lett. 70, 726 (2005).

15.T. Vrbová and S. G. Whittington , J. Phys. A 31, 3989 (1998).

16.Y. Singh , D. Giri and S. Kumar , J. Phys. A 34, L67 (2001).

17.T. Wüst and D. P. Landau , Comput. Phys. Commun. 179, 124 (2008).

18.T. Wüst , Y. W. Li and D. P. Landau , J. Stat. Phys. 144, 638 (2011).

19.M. Möddel , W. Janke and M. Bachmann , Macromolecules 44, 9013 (2011).

20.M. Radhakrishna , S. Sharma and S. K. Kumar , J Chem. Phys. 136, 114114 (2012).

21.A. D. Swetnam and M. P. Allen , Phys. Chem. Chem. Phys. 11, 2046 (2009).

22.A. D. Swetnam and M. P. Allen , J. Comput. Chem. 32, 816 (2011).

23.A. D. Swetnam , C. Brett and M. P. Allen , Phys. Rev. E 85, 031804 (2012).

25.F. G. Wang and D. P. Landau , Phys. Rev. Lett. 86, 2050 (2001).

26.F. G. Wang and D. P. Landau , Phys. Rev. E 64, 056101 (2001).

27.N. Metropolis , A. W. Rosenbluth , M. N. Rosenbluth , A. H. Teller and E. Teller , J. Chem. Phys. 21, 1087 (1953).

28.D. Frenkel and B. Smit , Understanding Molecular Simulation (2nd edition, Academic Press, 2002).

31.K. Z. Yue and K. A. Dill . Phys. Rev. E 48, 2267 (1993).

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