On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution

Journal of Chemical Physics

Volumn 135, Issue 22, 2011, Pages

  Dabkowska, Aleksandra P ^a   Foglia, Fabrizia ^a   Lawrence, M Jayne ^a   Lorenz, Christian D ^a   McLain, Sylvia E ^b  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SCALE; CHARGED GROUPS; DMSO MOLECULES; HEAD GROUPS; HYDRATION STRUCTURE; ISOTOPIC SUBSTITUTION; LIPID MOLECULES; OXYGEN ATOM; PHOSPHATE GROUP; PHOSPHATIDYLCHOLINE; PHOSPHOCHOLINE; POSITIVELY CHARGED; SIMULATION TECHNIQUE; SOLUTION STRUCTURES; SOLVATION STRUCTURE; WATER MOLECULE; WATER SOLUTIONS;

COMPUTER SIMULATION; HYDRATION; HYDROGEN BONDS; NEUTRON DIFFRACTION; OXYGEN;

MOLECULES;

DIMETHYL SULFOXIDE; PHOSPHATE; PHOSPHATIDYLCHOLINE; SOLVENT; WATER;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

DIMETHYL SULFOXIDE; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PHOSPHATES; PHOSPHATIDYLCHOLINES; SOLUTIONS; SOLVENTS; WATER;

EID: 83755185693     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3658382     Document Type: Article

References (46)

1. S. W. Jacob, Pharmacology of DMSO (Dimethyl Sulfoxide) (Dekker, New York, 1971).
2. Z. W. Yu and P. J. Quinn, Biophys. J. 69, 1456 (1995). 10.1016/S0006-3495(95)80015-9
3. M. A. Kiselev, P. Lesieur, A. M. Kisselev, C. Grabiel-Madelmond, and M. Ollivon, J. Alloys Compd. 286, 195 (1999). 10.1016/S0925-8388(98)01006-8
4. V. I. Gordeliy, M. A. Kiselev, A. V. Pole, and J. Teixeira, Biophys. J. 75, 2343 (1998). 10.1016/S0006-3495(98)77678-7
5. S. Tristram-Nagel, T. Moore, H. I. Petrache, and J. F. Nagle, Biochim. Biophys. Acta 1369, 19 (1998). 10.1016/S0005-2736(97)00197-1 (Pubitemid 28129254)
6. S. N. Shashkov, M. A. Kiselev, S. N. Tioutiounnikov, A. M. Kiselev, and P. Lesieur, Physica B 271, 184 (1999). 10.1016/S0921-4526(99)00214-8
7. S. E. McLain, A. K. Soper, and A. Luzar, J. Chem. Phys. 127, 174515 (2007). 10.1063/1.2784555 (Pubitemid 350075538)
8. A. Luzar and A. K. Soper, J. Chem. Phys. 100, 1357 (1996). 10.1021/jp951783r
9. R. Notman, M. Noro, B. O'Malley, and J. Anwar, J. Am. Chem. Soc. 128, 13982 (2006). 10.1021/ja063363t (Pubitemid 44657463)
10. A. Sum and J. J. dePablo, Biophys. J. 85, 3636 (2003). 10.1016/S0006-3495(03)74781-X
11. A. M. Smondyrev and M. L. Berkowitz, Biophys. J. 76, 2572 (1999). 10.1016/S0006-3495(99)77402-3
12. N. Krasteva, D. Vollhardt, G. Brezesinski, and H. Möhwald, Langmuir 17, 1209 (2001). 10.1021/la000998b (Pubitemid 32252613)
13. A. Kennedy, C. J. Long, P. J. Hmel, and T. J. Reid, J. Lipo. Res. 13, 259 (2003). 10.1081/LPR-120026391
14. T. J. Anchordoguy, J. F. Carpenter, J. H. Crowe, and L. M. Crowe, Biochim. Biophys. Acta 1104, 117 (1992). 10.1016/0005-2736(92)90139-D
15. Z. W. Yu and P. J. Quinn, Mol. Membr. Biol. 15, 59 (1998). 10.3109/09687689809027519
16. A. K. Soper and R. N. Silver, Phys. Rev. Letts. 49, 471 (1982). 10.1103/PhysRevLett.49.471
17. S. E. McLain, C. J. Benmore, J. E. Siewenie, J. Urquidi, and J. F. C. Turner, Angew. Chem., Int. Ed. 43, 1952 (2004). 10.1002/anie.200353289 (Pubitemid 39268875)
18. H. Thompson, J. C. Wasse, N. T. Skipper, S. Hayama, D. T. Bowron, and A. K. Soper, J. Am. Chem. Soc. 125, 2572 (2003). 10.1021/ja021227s (Pubitemid 36512244)
19. C. Malardier-Jugroot, D. T. Bowron, A. K. Soper, M. E. Johnson, and T. Head-Gordon, Phys. Chem. Chem. Phys. 12, 382 (2010). 10.1039/b915346b
20. P. E. Mason, G. W. Neilson, C. E. Dempsey, D. L. Price, M.-L. Saboungi, and J. W. Brady, J. Phys. Chem. B 114, 5412 (2010). 10.1021/jp9097827
21. R. Mancinelli, A. Botti, F. Bruni, M. A. Ricci, and A. K. Soper, Phys. Chem. Chem. Phys. 9, 2959 (2007). 10.1039/b701855
22. A. Botti, F. Bruni, S. Imberti, M. A. Ricci, and A. K. Soper, J. Mol. Liq. 117, 77 (2005). 10.1016/j.molliq.2004.08.002 (Pubitemid 40205981)
23. A. Botti, F. Bruni, S. Imberti, M. A. Ricci, and A. K. Soper, J. Mol. Liq. 117, 81 (2005). 10.1016/j.molliq.2004.08.013 (Pubitemid 40205982)
24. E. C. Hulme, A. K. Soper, S. E. McLain, and J. L. Finney, Biophys. J. 91, 2371 (2006). 10.1529/biophysj.106.089185 (Pubitemid 44352419)
25. A. K. Soper, Phys. Rev. B 72, 104204 (2005). 10.1103/PhysRevB.72.104204 (Pubitemid 43022362)
26. S. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
27. V. F. Sears, Neutron News 3, 29 (1992). 10.1080/10448639208218770
28. A. K. Soper, W. S. Howells, and A. C. Hannon, ATLAS: Analysis for Time-of-Flight Diffraction Data from Liquid and Amorphous Samples (ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon, UK, 1989).
29. J. B. Klauda, R. M. Venable, J. A. Freites, J. W. O'Connor, D. J. Tobias, C. Mondragon-Ramirez, I. Vorobyov, A. D. MacKerell Jr., and R. W. Pastor, J. Phys. Chem. B 114, 7830 (2010). 10.1021/jp101759q
30. H. J. C. Berendsen, J. R. Grigera, and T. P. Strastsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
31. See supplementary material at http://dx.doi.org/10.1063/1.3658382 E-JCPSA6-135-016142 for seed potentials.
32. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
33. W. I. Reiher, Theoretical Studies of Hydrogen Bonding, Ph.D. dissertation, Harvard University, 1985.
34. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput Phys. 23, 327 (1977). 10.1016/0021-9991(77)90098-5
35. M. L. Strader and S. E. Feller, J. Phys. Chem. A 106, 1074 (2002). 10.1021/jp013658n (Pubitemid 35275913)
36. R. W. Hockney and J. W. Eastwood, Computer Simulation Using Particles (Hilger, New York, 1988).
37. A. K. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
38. F. Foglia, M. J. Lawrence, C. J. Lorenz, and S. E. McLain, J. Chem. Phys. 133, 145103 (2010). 10.1063/1.3488998
39. S. E. McLain, A. K. Soper, and A. Luzar, J. Chem. Phys. 124, 074502 (2006). 10.1063/1.2170077 (Pubitemid 43278128)
40. I. M. Svishchev and P. G. Kusalik, Chem. Phys. Lett. 215, 596 (1993). 10.1016/0009-2614(93)89362-L
41. I. M. Svishchev and P. G. Kusalik, J. Chem. Phys. 99, 3049 (1993). 10.1063/1.465158
42. C. G. Gray and K. E. Gubbins, Theory of Molecular Liquids: Fundamentals (Oxford University Press, Oxford, UK, 1984), Vol. 1.
43. S. E. McLain, A. K. Soper, and A. Watts, J. Phys. Chem. B 110, 21251 (2006). 10.1021/jp062383e (Pubitemid 44797399)
44. S. E. McLain, A. K. Soper, A. E. Terry, and A. Watts, J. Phys. Chem. B 111, 4568 (2007). 10.1021/jp068340f (Pubitemid 46787654)
45. M. Kasai, Reprod. Med. Biol. 1, 1 (2002). 10.1046/j.1445-5781.2002.00004. x
46. J. B. Mandumpal, C. A. Kreck, and R. L. Mancera, Phys. Chem. Chem. Phys. 13, 3839 (2011). 10.1039/c0cp02326d