Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

Physical Chemistry Chemical Physics

Volumn 6, Issue 1, 2004, Pages 94-102

  Mancera, Ricardo L ^a   Chalaris, Michails ^b,d   Refson, Keith ^c   Samios, Jannis ^a,b  

^a De Novo Pharmaceuticals Ltd   (United Kingdom)

^b UNIVERSITY OF ATHENS   (Greece)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^d Hellenic Fire Corps Headquarters   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

DIMETHYL SULFOXIDE; HYDROGEN; METHYL GROUP; WATER;

ARTICLE; ATOM; BEHAVIOR; CHROMATOGRAPHY; HYDRATION; HYDROGEN BOND; HYDROPHILICITY; HYDROPHOBICITY; LIFESPAN; MOLECULAR DYNAMICS; TEMPERATURE DEPENDENCE;

EID: 1642574359     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b308989d     Document Type: Article

References (76)

1. Dimethyl Sulfoxide, ed. S. W. Jacobs, E. E. Rosenbaum and D. C. Wood, Marcel Dekker, New York, 1971.
2. D. Martin and H. G. Hauthal, Dimethyl Sulfoxide, Wiley, New York, 1975.
3. C. M. Kinart, W. J. Kinart and L. Skulski, Pol. J. Chem., 1986, 60, 879.
4. G. V. Roshkovskii, R. A. Ovchinnikova and N. V. Penkina, Zh. Prikl. Khim., 1982, 55, 1858.
5. J. M. G. Cowie and P. M. Toporowski, Can. J. Chem., 1964, 39, 2240.
6. J. Mazurkiewicz and P. Tomasik, J. Phys. Org. Chem., 1990, 3, 493.
7. U. Kaatze, M. Brai, F.-D. Sholle and R. Pottel, J. Mol. Liq., 1990, 44, 197.
8. M. Y. Doucet, F. Calmes-Perault and M. T. Durand, C. R. Hebd. Seances Acad. Sci. 1965, 260, 1878.
9. E. Tommila and A. Pajunen, Suom. Kemistil., 1969, B41, 172.
10. A. Luzar, J. Chem. Phys., 1989, 91, 3603.
11. H. L. Clever and S. P. Pigott, J. Chem. Thermodyn., 1971, 3, 221.
12. M. F. Fox and K. P. Whittingham, J. Chem. Soc., Faraday Trans. 1, 1975, 71, 1407.
13. J. Kenttammaa and J. J. Lindberg, Suom. Kemistil., 1960, B33, 32.
14. D. H. Rasmussen and A. P. Mackenzie, Nature, 1968, 220, 1315.
15. A. Luzar, J. Mol. Liq., 1990, 46, 221.
16. Q. F. Ahkong, D. Fischer, W. Tampion and J. A. Lucy, Nature, 1975, 253, 194.
17. T. J. Anchordoguy, J. F. Carpenter, J. H. Crowe and L. M. Crowe, Biochim. Biophys. Acta, 1992, 117, 1104.
18. J. E. Lovelock and M. W. H. Bishop, Nature, 1959, 183, 1394.
19. T. J. Anchordoguy, C. A. Ceccini, J. N. Crowe and L. M. Crowe, Cryobiology, 1991, 28, 467.
20. S. W. Jacob and R. Herschler, Cryobiology, 1986, 23, 14.
21. J. R. Willigan and J. F. Ward, Radiat. Res., 1994, 137, 295.
22. H. Bertagnolli, E. Schultz and P. Chieux, Ber. Bunsenges. Phys. Chem., 1989, 93, 88.
23. G. J. Safford, P. C. Schaffer, P. S. Leung, G. F. Doebbler, G. W. Brady and E. F. X. Lyden, J. Chem. Phys., 1969, 50, 2140.
24. G. Brink and M. Falk, J. Mol. Struct., 1970, 5, 27.
25. A. Burneau, J. Mol. Liq., 1990, 46, 99.
26. Y. Higashigaki, D. H. Christensen and C. H. Wang, J. Phys. Chem., 1981, 85, 2531.
27. H. Kelm, J. Klowoski and E. Steger, J. Mol. Struct., 1975, 28, 1.
28. A. Bertulozza, S. Bonora, M. A. Battaglia and P. Monti, J. Raman Spectrosc., 1979, 8, 231.
29. A. Allerhand and P. von R. Schleyer, J. Am. Chem. Soc., 1963, 85, 175.
30. D. E. Bowen, M. A. Priesand and M. P. Eastman, J. Phys. Chem., 1974, 78, 2611.
31. W. M. Madigsky and R. W. Warfield, J. Chem. Phys., 1983, 78, 1912.
32. T. Kondo, L. L. Kirschenbaum, J. Kim and P. Riesz, J. Phys. Chem., 1993, 97, 522.
33. T. Tokuhiro, L. Menafra and H. H. Szmant, J. Chem. Phys., 1974, 61, 2275.
34. J. A. Glasel, J. Am. Chem. Soc., 1970, 92, 372.
35. K. J. Packer and D. J. Tomlinson, Trans. Faraday Soc., 1971, 67, 1302.
36. T. Freech and H. G. Hertz, Z. Phys. Chem. (Munich), 1984, 142, 43.
37. B. C. Gordalla and M. D. Zeidler, Mol. Phys., 1986, 59, 817.
38. B. C. Gordalla and M. D. Zeidler, Mol. Phys., 1991, 74, 975.
39. E. S. Barker and J. Jonas, J. Phys. Chem., 1985, 89, 1730.
40. W. Feder, H. Dreizler, H. D. Rudolph and V. Trypke, Z. Naturforsch. A, 1969, 24A, 266.
41. E. S. Verstakov, P. S. Yastremskii, Y. M. Kessler, V. Goncharov and V. V. Kokovin, Zh. Strukt. Khim., 1980, 21, 91.
42. U. Kaatze, R. Pottel and M. Schafer, J. Phys. Chem., 1989, 93, 5623.
43. T. A. Novskova, V. I. Gaiduk, V. A. Kudryashova and Y. I. Khurgin, Sov. J. Chem. Phys., 1991, 8, 1636.
44. B. G. Rao and U. C. Singh, J. Am. Chem. Soc., 1990, 112, 3803.
45. I. I. Vaisman and M. L. Berkowitz, J. Am. Chem. Soc., 1992, 114, 7889.
46. A. Luzar and D. Chandler, J. Chem. Phys., 1993, 98, 8160.
47. A. K. Soper and A. Luzar, J. Chem. Phys., 1992, 97, 1320.
48. A. Luzar, A. K. Soper and D. Chandler, J. Chem. Phys., 1993, 99, 6836.
49. A. K. Soper and A. Luzar, J. Phys. Chem., 1996, 100, 1357.
50. I. A. Borin and M. S. Skaf, J. Chem. Phys., 1999, 110, 6412.
51. A. Vishnayakov, A. P. Lyubartsev and A. Laaksonen, J. Phys. Chem., 2001, 105, 1702.
52. M. Chalaris and J. Samios, J. Mol. Liq., 2002, 98-99, 399.
53. B. Kirchner and J. Hutter, Chem. Phys. Lett., 2002, 364, 497.
54. K. Refson, Comput. Phys. Commun., 2000, 126, 310.
55. A. Dullweber, B. Leimkuhler and R. McLachlan, J. Chem. Phys., 1997, 107, 5840.
56. K. Refson, manuscript in preparation.
57. S. D. Bond, B. J. Leimkuhler and B. B. Laird, J. Comput. Phys., 1999, 151, 114.
58. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1993.
59. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, J. Chem. Phys., 1983, 79, 926.
60. M. Ferrario, M. Haughley, I. R. McDonald and M. L. Klein, J. Chem. Phys., 1990, 93, 5156.
61. M. L. Strader and S. E. Feller, J. Phys. Chem. A, 2002, 106, 1074.
62. R. L. Mancera, POLYatomic Monte Carlo simulation code, POLYMC, version 1.0.
63. R. L. Mancera and A. D. Buckingham, J. Phys. Chem., 1995, 99, 14632.
64. N. T. Skipper, Chem. Phys. Lett., 1993, 207, 424.
65. R. L. Mancera and A. D. Buckingham, Chem. Phys. Lett., 1995, 234, 296.
66. N. T. Skipper, C. H. Bridgeman, A. D. Buckingham and R. L. Mancera, Faraday Discuss., 1996, 103, 141.
67. R. L. Mancera, A. D. Buckingham and N. T. Skipper, J. Chem. Soc., Faraday Trans., 1997, 93, 2263.
68. P.-L. Chau and R. L. Mancera, Mol. Phys., 1999, 96, 109.
69. I. I. Vaisman, F. K. Brown and A. Tropsha, J. Phys. Chem., 1994, 98, 5559.
70. R. L. Mancera, J. Chem. Soc., Faraday Trans., 1996, 92, 2547.
71. K. E. Laidig and V. Daggett, J. Phys. Chem., 1996, 100, 5616.
72. R. L. Mancera, J. Phys. Chem. B., 1999, 103, 3774.
73. N. Muller, Acc. Chem. Res., 1990, 23, 23.
74. M. Haughney, M. Ferrario and I. R. McDonald, J. Phys. Chem., 1987, 91, 4934.
75. A. Luzar, Faraday Discuss., 1996, 103, 29.
76. J. T. Cabral, A. Luzar, J. Teixeira and M-C. Bellissent-Funel, J. Chem. Phys., 2000, 113, 8736.