Model-free estimation of the effective correlation time for C-H bond reorientation in amphiphilic bilayers: 1H-13C solid-state NMR and MD simulations

Journal of Chemical Physics

Volumn 142, Issue 4, 2015, Pages

  Ferreira, Tiago Mendes ^a,b   Samuli Ollila, O H ^b,c   Pigliapochi, Roberta ^b,d   Dabkowska, Aleksandra P ^b   Topgaard, Daniel ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b LUND UNIVERSITY   (Sweden)

^c AALTO UNIVERSITY   (Finland)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CHAINS; FUNCTIONAL GROUPS; GLYCEROL; LIGHT POLARIZATION; LIPID BILAYERS; LIQUID CRYSTALS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPECTROMETERS;

LONGITUDINAL RELAXATION; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR MAGNETIC RESONANCE(NMR); REORIENTATION DYNAMICS; REORIENTATIONAL CORRELATION TIME; REORIENTATIONAL DYNAMICS; STRUCTURE AND DYNAMICS; UNITED ATOM FORCE FIELD;

NUCLEAR MAGNETIC RESONANCE;

EID: 84923783829     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4906274     Document Type: Article

References (42)

1. P. van der Ploeg and H. J. C. Berendsen, J. Chem. Phys. 76 (6), 3271-3276 (1982). 10.1063/1.443321
2. G. Lipari and A. Szabo, J. Am. Chem. Soc. 104 (17), 4546-4559 (1982). 10.1021/ja00381a009
3. H. Wennerström, B. Lindman, O. Söderman, T. Drakenberg, and J. B. Rosenholm, J. Am. Chem. Soc. 101 (23), 6860-6864 (1979). 10.1021/ja00517a012
4. A. Leftin and M. F. Brown, Biochim. Biophys. Acta, Biomembr. 1808 (3), 818-839 (2011). 10.1016/j.bbamem.2010.11.027
5. T. M. Ferreira, F. Coreta-Gomes, O. H. S. Ollila, M. J. Moreno, W. L. C. Vaz, and D. Topgaard, Phys. Chem. Chem. Phys. 15 (6), 1976-1989 (2013). 10.1039/c2cp42738a
6. S. E. Feller, K. Gawrisch, and J. A. D. MacKerell, J. Am. Chem. Soc. 124, 318 (2001). 10.1021/ja0118340
7. E. Lindahl and O. Edholm, J. Chem. Phys. 115 (10), 4938-4950 (2001). 10.1063/1.1389469
8. J. Wohlert and O. Edholm, J. Chem. Phys. 125, 204703 (2006). 10.1063/1.2393240
9. J. B. Klauda, M. F. Roberts, A. G. Redfield, B. R. Brooks, and R. W. Pastor, Biophys. J. 94, 3074-3083 (2008). 10.1529/biophysj.107.121806
10. N. V. Eldho, S. E. Feller, S. Tristram-Nagle, I. V. Polozov, and K. Gawrisch, J. Am. Chem. Soc. 125, 6409-6421 (2003). 10.1021/ja029029o
11. R. W. Pastor and R. M. Venable, J. Chem. Phys. 89, 1128 (1988). 10.1063/1.455219
12. R. M. Venable, Y. Zhang, B. J. Hardy, and R. W. Pastor, Science 262, 223 (1993). 10.1126/science.8211140
13. R. W. Pastor, R. M. Venable, and S. E. Feller, Acc. Chem. Res. 35, 438-446 (2002). 10.1021/ar0100529
14. M. C. Pitman, F. Suits, K. Gawrisch, and S. E. Feller, J. Chem. Phys. 122, 244715 (2005). 10.1063/1.1899153
15. J. B. Klauda, N. V. Eldho, K. Gawrisch, B. R. Brooks, and R. W. Pastor, J. Phys. Chem. B. 112, 5924 (2008). 10.1021/jp075641w
16. C. Mayer, K. Müller, K. Weisz, and G. Kothe, Liq. Cryst. 3, 797-806 (1988). 10.1080/02678298808086536
17. P. Meier, E. Ohmes, G. Kothe, A. Blume, J. Weldner, and H. Elbi, J. Phys. Chem. 87, 4904-4912 (1983). 10.1021/j150642a029
18. P. Meier, E. Ohmes, and G. Kothe, J. Chem. Phys. 85, 3598-3614 (1986). 10.1063/1.450931
19. S. V. Dvinskikh, V. Castro, and D. Sandström, Phys. Chem. Chem. Phys. 7, 607 (2005). 10.1039/b508190d
20. R. K. Harris, Nuclear Magnetic Resonance Spectroscopy (Longman Scientific & Technical, 1986).
21. A. Nowacka, P. C. Mohr, J. Norrman, R. W. Martin, and D. Topgaard, Langmuir 26 (22), 16848-16856 (2010). 10.1021/la102935t
22. J. Hirschinger, Concepts Magn. Reson., Part A 28A (5), 307-320 (2006). 10.1002/cmr.a.20064
23. B. Halle and H. Wennerström, J. Chem. Phys. 75 (4), 1928-1943 (1981). 10.1063/1.442218
24. J. H. Davis, Biochim. Biophys. Acta, Rev. Biomembr. 737 (1), 117-171 (1983). 10.1016/0304-4157(83)90015-1
25. S. Jagannathan, F. Blum, and C. Polnaszek, J. Chem. Inf. Comput. Sci. 27 (4), 167-170 (1987). 10.1021/ci00056a005
26. A. Nowacka, N. Bongartz, O. H. S. Ollila, T. Nylander, and D. Topgaard, J. Magn. Reson. 230, 165-175 (2013). 10.1016/j.jmr.2013.02.016
27. A. Krushelnitsky, R. Kurbanov, D. Reichert, G. Hempel, H. Schneider, and V. Fedotov, Solid State Nucl. Magn. Reson. 22 (4), 423-438 (2002). 10.1006/snmr.2002.0071
28. A. Vogel and S. E. Feller, J. Membr. Biol. 245 (1), 23-28 (2012). 10.1007/s00232-011-9411-5
29. A. Bangham, M. Standish, and J. Watkins, J. Mol. Biol. 13, 238-252 (1965). 10.1016/S0022-2836(65)80093-6
30. D. A. Torchia, J. Magn. Reson. 30, 613-616 (1978). 10.1016/0022-2364(78)90288-3
31. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435-447 (2008). 10.1021/ct700301q
32. O. H. S. Ollila, M. T. Hyvönen, and I. Vattulainen, J. Phys. Chem. B 111 (12), 3139-3150 (2007). 10.1021/jp065424f
33. M. Bachar, P. Brunelle, D. P. Tieleman, and A. Rauk, J. Phys. Chem. B 108, 7170-7179 (2004). 10.1021/jp036981u
34. O. H. S. Ollila, T. M. Ferreira, and D. Topgaard, MD simulation trajectory and related files for POPC bilayer (Berger model delivered by Tieleman, Gromacs 4.5), ZENODO. 10.5281/zenodo.13279
35. S. Nose and M. Klein, Mol. Phys. 50, 1055-1076 (1983). 10.1080/00268978300102851
36. W. G. Hoover, Phys. Rev. A 31, 1695-1697 (1985). 10.1103/PhysRevA.31.1695
37. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182-7190 (1981). 10.1063/1.328693
38. U. L. Essman, M. L. Perera, M. L. Berkowitz, T. Larden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577-8592 (1995). 10.1063/1.470117
39. B. Hess, H. Bekker, H. J. C. Berendsen, and J. G. E. M. Fraaije, J. Comput. Chem. 18, 1463-1472 (1997). 10.1002/(SICI)1096-987X(199709)18:12%3C1463::AID-JCC4%3E3.0.CO;2-H
40. S. Miyamoto and P. A. Kollman, J. Comput. Chem. 13, 952-962 (1992). 10.1002/jcc.540130805
41. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, Interaction models for water in relation to protein hydration, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), pp. 331-342.
42. MATLAB, version 7.12.0.635 (R2011a), The MathWorks, Inc., 2011.