Osmotic pressure of aqueous chondroitin sulfate solution: A molecular modeling investigation

Biophysical Journal

Volumn 89, Issue 4, 2005, Pages 2357-2371

  Bathe, Mark ^a,d   Rutledge, Gregory C ^a   Grodzinsky, Alan J ^a,b,c   Tidor, Bruce ^b,c  

^a USA   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c Department of Electrical Engineering and Computer Science   (United States)

^d UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHONDROITIN SULFATE; POLYSACCHARIDE;

AQUEOUS SOLUTION; ARTICLE; CHARGE; COMPARATIVE STUDY; DENSITY; DONNAN THEORY; ELECTRICITY; EXPERIMENT; IONIC STRENGTH; MOLECULAR MODEL; OSMOTIC PRESSURE; POISSON BOLTZMANN MODEL; POLYMERIZATION; RIGIDITY; STEREOCHEMISTRY; SULFATION; THEORETICAL MODEL;

EID: 25844460786     PISSN: 00063495     EISSN: None     Source Type: Journal    
DOI: 10.1529/biophysj.105.067918     Document Type: Article

References (71)

1. Hascall, V. C., and G. K. Hascall. 1981. Proteoglycans. In Cell Biology of Extracellular Matrix. E.D. Hay, editor. Plenum Press, New York. 39-63.
2. Doege, K. J., M. Sasaki, T. Kimura, and Y. Yamada. 1991. Complete coding sequence and deduced primary structure of the human cartilage large aggregating proteoglycan, aggrecan, human-specific repeats, and additional alternatively spliced forms. J. Biol. Chem. 266:894-902.
3. Maroudas, A. 1976. Balance between swelling pressure and collagen tension in normal and degenerate cartilage. Nature. 260:808-809.
4. Grodzinsky, A. J. 1983. Electromechanical and physicochemical properties of connective tissue. CRC Crit. Rev. Biomed. Eng. 9:133-199.
5. Roughley, P. J., and E. R. Lee. 1994. Cartilage proteoglycans-structure and potential functions. Microsc. Res. Tech. 28:385-397.
6. Plaas, A. H. K., S. Wong-Palms, P. J. Roughley, R. J. Midura, and V. C. Hascall. 1997. Chemical and immunological assay of the nonreducing terminal residues of chondroitin sulfate from human aggrecan. J. Biol. Chem. 272:20603-20610.
7. Hardingham, T. 1998. Chondroitin sulfate and joint disease. Osteoarthr. Cartilage. 6:3-5.
8. Platt, D., J. L. E. Bird, and M. T. Bayliss. 1998. Ageing of equine articular cartilage: structure and composition of aggrecan and decorin. Equine Vet. J. 30:43-52.
9. Bayliss, M. T., D. Osborne, S. Woodhouse, and C. Davidson. 1999. Sulfation of chondroitin sulfate in human articular cartilage-the effect of age, topographical position, and zone of cartilage on tissue composition. J. Biol. Chem. 274:15892-15900.
10. Lewis, S., M. Crossman, J. Flannelly, C. Belcher, M. Doherty, M. T. Bayliss, and R. M. Mason. 1999. Chondroitin sulphation patterns in synovial fluid in osteoarthritis subsets. Ann. Rheum. Dis. 58:441-445.
11. Plaas, A. H. K., L. A. West, S. Wong-Palms, and F. R. T. Nelson. 1998. Glycosaminoglycan sulfation in human osteoarthritis: disease-related alterations at the non-reducing termini of chondroitin and dermatan sulfate. J. Biol. Chem. 273:12642-12649.
12. Ng, L., A. J. Grodzinsky, P. Patwari, J. Sandy, A. Plaas, and C. Ortiz. 2003. Individual cartilage aggrecan macromolecules and their constituent glycosaminoglycans visualized via atomic force microscopy. J. Struct. Biol. 143:242-257.
13. Mankin, H. J., and L. Lippiello. 1971. The glycosaminoglycans of normal and arthritic cartilage. J. Clin. Invest. 50:1712-1719.
14. Iozzo, R. V. 1998. Matrix proteoglycans: from molecular design to cellular function. Annu. Rev. Biochem. 67:609-652.
15. Morgenstern, D. A., R. A. Asher, and J. W. Fawcett. 2002. Chondroitin sulphate proteoglycans in the CNS injury response. Progr. Brain Res. 137:313-332.
16. Wight, T. N. 2002. Versican: a versatile extracellular matrix proteoglycan in cell biology. Curr. Opin. Cell Biol. 14:617-623.
17. Ateshian, G. A., M. A. Soltz, R. L. Mauck, I. M. Basalo, C. T. Hung, and W. M. Lai. 2003. The role of osmotic pressure and tension-compression nonlinearity in the frictional response of articular cartilage. Transp. Porous Media. 50:5-33.
18. Eisenberg, S. R., and A. J. Grodzinsky. 1987. The kinetics of chemically induced nonequilibrium swelling of articular-cartilage and corneal stroma. J. Biomech. Eng. Trans. ASME. 109:79-89.
19. Lai, W. M., J. S. Hou, and V. C. Mow. 1991. A triphasic theory for the swelling and deformation behaviors of articular-cartilage. J. Biomech. Eng. Trans. ASME. 113:245-258.
20. Bathe, M., G. C. Rutledge, A. J. Grodzinsky, and B. Tidor. 2005. A coarse-grained molecular model for glycosaminoglycans: Application to chondroitin, chondroitin sulfate, and hyaluronic acid. Biophys. J. 88:3870-3887.
21. Ehrlich, S., N. Wolff, R. Schneiderman, A. Maroudas, K. H. Parker, and C. P. Winlove. 1998. The osmotic pressure of chondroitin sulphate solutions: experimental measurements and theoretical analysis. Biorheology. 35:383-397.
22. Cleland, R. L. 1971. Ionic polysaccharides. V. Conformational studies of hyaluronic acid, cellulose, and laminaran. Biopolymers. 10:1925-1948.
23. Perico, A., M. Mormino, R. Urbani, A. Cesaro, E. Tylianakis, P. Dais, and D. A. Brant. 1999. Local dynamics of carbohydrates. I. Dynamics of simple glycans with different chain linkages. J. Phys. Chem. B. 103:8162-8171.
24. Brant, D. A., and K. D. Goebel. 1975. General treatment of configurational statistics of polysaccharides. Macromolecules. 8:522-530.
25. Rodriguez-Carvajal, M. A., A. Imberty, and S. Perez. 2003. Conformational behavior of chondroitin and chondroitin sulfate in relation to their physical properties as inferred by molecular modeling. Biopolymers. 69:15-28.
26. von Grünberg, H. H., R. van Roij, and G. Klein. 2001. Gas-liquid phase coexistence in colloidal suspensions? Europhys. Lett. 55:580-586.
27. Belloni, L. 2000. Colloidal interactions. J. Phys. Condens. Matter. 12:R549-R587.
28. Deserno, M., and H. H. von Grünberg. 2002. Osmotic pressure of charged colloidal suspensions: a unified approach to linearized Poisson-Boltzmann theory. Phys. Rev. E. 66:Art. No. 011401.
29. Trizac, E., and J. P. Hansen. 1996. Free energy of electric double layers around finite particles. J. Phys. Condens. Matter. 8:9191-9199.
30. McQuarrie, D. A. 1975. Statistical Mechanics. Harper & Row, New York.
31. Debye, P. W., and E. Hückel. 1923. Theory of the Electrolytes I. Zeitschrift für Physik. 24:305-324.
32. Tamashiro, M. N., and H. Schiessel. 2003. Where the linearized Poisson-Boltzmann cell model fails: spurious phase separation in charged colloidal suspensions. J. Chem. Phys. 119:1855-1865.
33. Bathe, M., A. J. Grodzinsky, B. Tidor, and G. C. Rutledge. 2004. Optimal linearized Poisson-Boltzmann theory applied to the simulation of flexible polyelectrolytes in solution. J. Chem. Phys. 121:7557-7561.
34. van Roij, R., M. Dijkstra, and J. P. Hansen. 1999. Phase diagram of charge-stabilized colloidal suspensions: van der Waals instability without attractive forces. Phys. Rev. E. 59:2010-2025.
35. Chan, D. Y. C. 2001. Density functional theory of charged colloidal systems. Phys. Rev. E. 6306:Art. No. 061806.
36. Bathe, M. 2004. Inverse Monte Carlo simulation of biomolecular conformation and coarse-grained molecular modeling of chondroitin sulfate conformation, titration, and osmotic pressure. Ph.D. dissertation. Massachusetts Institute of Technology, Cambridge, MA.
37. Theodorou, D. N., T. D. Boone, L. R. Dodd, and K. F. Mansfield. 1993. Stress tensor in model polymer systems with periodic boundaries. Makromol. Chem. Theory Sim. 2:191-238.
38. Stevens, M. J., M. L. Falk, and M. O. Robbins. 1996. Interactions between charged spherical macroions. J. Chem. Phys. 104:5209-5219.
39. Manning, G. S. 1969. Limiting laws and counterion condensation in polyelectrolyte solutions. I. Colligative properties. J. Chem. Phys. 51:924.
40. Odian, G. 1981. Principles of Polymerization. Wiley-Interscience, New York.
41. Fredrickson, G. H., and S. T. Milner. 1991. Thermodynamics of random copolymer melts. Phys. Rev. Lett. 67:835-838.
42. Fredrickson, G. H., S. T. Milner, and L. Leibler. 1992. Multicritical phenomena and microphase ordering in random block copolymer melts. Macromolecules. 25:6341-6354.
43. Metropolis, N., A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller. 1953. Equation of state calculations by fast computing machines. J. Chem. Phys. 21:1087-1092.
44. Madras, N., and A. D. Sokal. 1988. The pivot algorithm: a highly efficient Monte Carlo method for the self-avoiding walk. J. Stat. Phys. 50:109-186.
45. Sokal, A. D. 1996. Monte Carlo methods for the self-avoiding walk. Nucl. Phys. B Suppl. 47:172-179.
46. Almond, A., and J. K. Sheehan. 2003. Predicting the molecular shape of polysaccharides from dynamic interactions with water. Glycobiology. 13:255-264.
47. Wang, L. X., and V. A. Bloomfield. 1990. Osmotic pressure of semidilute solutions of flexible, globular, and stiff-chain polyelectrolytes with added salt. Macromolecules. 23:194-199.
48. Kovach, I. S. 1995. The importance of polysaccharide configurational entropy in determining the osmotic swelling pressure of concentrated proteoglycan solution and the bulk compressive modulus of articular cartilage. Biophys. Chem. 53:181-187.
49. Kovach, I. S. 1996. A molecular theory of cartilage viscoelasticity. Biophys. Chem. 59:61-73.
50. Flory, P. J. 1953. Principles of Polymer Chemistry. Cornell University Press, Ithaca, NY.
51. Flory, P. J., and J. Rehner. 1943. Statistical mechanics of cross-linked polymer networks. J. Chem. Phys. 11:512-520.
52. Donnan, F. G. 1924. The theory of membrane equilibria. Chem. Rev. 1:73-90.
53. Fixman, M. 1979. Poisson-Boltzmann equation and its application to polyelectrolytes. J. Chem. Phys. 70:4995-5005.
54. Buschmann, M. D., and A. J. Grodzinsky. 1995. A molecular-model of proteoglycan-associated electrostatic forces in cartilage mechanics. J. Biomech. Eng. Trans. ASME. 117:179-192.
55. Holm, C., J. F. Joanny, K. Kremer, R. R. Netz, P. Reineker, C. Seidel, T. A. Vilgis, and R. G. Winkler. 2004. Polyelectrolyte theory. In Polyelectrolytes with Defined Molecular Architecture II, Advances in Polymer Science, Vol. 166. M. Schmidt, editor. Springer Science, New York. 67-111.
56. Cleland, R. L. 1984. Theory of potentiometric titration of polyelectrolytes: a discrete-site model for hyaluronic acid. Macromolecules. 17:634-645.
57. Ullner, M., and B. Jonsson. 1996. A Monte Carlo study of titrating polyelectrolytes in the presence of salt. Macromolecules. 29:6645-6655.
58. Urban, J. P. G., A. Maroudas, M. T. Bayliss, and J. Dillon. 1979. Swelling pressures of proteoglycans at the concentrations found in cartilaginous tissues. Biorheology. 16:447-464.
59. Wight, T. N., and M. J. Merrilees. 2004. Proteoglycans in atherosclerosis and restenosis-key roles for versican. Circ. Res. 94:1158-1167.
60. Muthukumar, M. 1997. Dynamics of polyelectrolyte solutions. J. Chem. Phys. 107:2619-2635.
61. Ghosh, K., G. A. Carri, and M. Muthukumar. 2002. Phase transitions in solutions of semiflexible polyelectrolytes. J. Chem. Phys. 116:5299-5307.
62. Warren, P. B. 1997. Simplified mean field theory for polyelectrolyte phase behaviour. J. Phys. II. 7:343-361.
63. Mann, B. A., C. Holm, and K. Kremer. 2005. Swelling of polyelectrolyte networks. J. Chem. Phys. 122:154903.
64. Maroudas, A., and C. Bannon. 1981. Measurement of swelling pressure in cartilage and comparison with the osmotic pressure of constituent proteoglycans. Biorheology. 18:619-632.
65. Rathgeber, S., T. Pakula, A. Wilk, K. Matyjaszewski, and K. L. Beers. 2005. On the shape of bottle-brush macromolecules: systematic variation of architectural parameters. J. Chem. Phys. 122:Art. No. 124904.
66. Elli, S., F. Ganazzoli, E. G. Timoshenko, Y. A. Kuznetsov, and R. Connolly. 2004. Size and persistence length of molecular bottle-brushes by Monte Carlo simulations. J. Chem. Phys. 120:6257-6267.
67. Denesyuk, N. A. 2003. Conformational properties of bottle-brush polymers. Phys. Rev. E 67.
68. Saariaho, M., A. Subbotin, O. Ikkala, and G. ten Brinke. 2000. Comb copolymer cylindrical brushes containing semiflexible side chains: a Monte Carlo study. Macromol. Rapid Comm. 21:110-115.
69. Saariaho, M., A. Subbotin, I. Szleifer, O. Ikkala, and G. ten Brinke. 1999. Effect of side chain rigidity on the elasticity of comb copolymer cylindrical brushes: a Monte Carlo simulation study. Macromolecules. 32:4439-4443.
70. Saariaho, M., I. Szleifer, O. Ikkala, and G. ten Brinke. 1998. Extended conformations of isolated molecular bottle-brushes: influence of side-chain topology. Macromol. Theory Sim. 7:211-216.
71. Wintermantel, M., M. Gerle, K. Fischer, M. Schmidt, I. Wataoka, H. Urakawa, K. Kajiwara, and Y. Tsukahara. 1996. Molecular bottle-brushes. Macromolecules. 29:978-983.