Molecular origins of bending rigidity in lipids with isolated and conjugated double bonds: The effect of cholesterol

Chemistry and Physics of Lipids

Volumn 178, Issue , 2014, Pages 18-26

  Khelashvili, G ^a   Johner, N ^a   Zhao, G ^b   Harries, D ^c   Scott, H L ^d  

^a WEILL CORNELL MEDICAL COLLEGE   (United States)

^b SHANGHAI JIAO TONG UNIVERSITY   (China)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^d ILLINOIS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Bending rigidity; Cholesterol; Conjugated linoleic acids; Lipid splay and tilt; Molecular dynamic simulation; POPC

Indexed keywords

CHOLESTEROL; CONJUGATED LINOLEIC ACID; HYDROCARBON; LIPID; UNSATURATED FATTY ACID;

ARTICLE; BILAYER MEMBRANE; COVALENT BOND; ISOMER; LIPID BILAYER; LIPID MEMBRANE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULE; PRIORITY JOURNAL;

BENDING RIGIDITY; CHOLESTEROL; CONJUGATED LINOLEIC ACIDS; LIPID SPLAY AND TILT; MOLECULAR DYNAMIC SIMULATION; POPC;

CHOLESTEROL; LINOLEIC ACIDS, CONJUGATED; LIPID BILAYERS; MOLECULAR DYNAMICS SIMULATION; PHOSPHATIDYLCHOLINES;

EID: 84892760089     PISSN: 00093084     EISSN: 18732941     Source Type: Journal    
DOI: 10.1016/j.chemphyslip.2013.12.012     Document Type: Article

References (52)

1. L.R. Arriaga, I. Lopez-Montero, F. Monroy, G. Orts-Gil, B. Farago, and T. Hellweg Stiffening effect of cholesterol on disordered lipid phases: a combined neutron spin echo + dynamic light scattering analysis of the bending elasticity of large unilamellar vesicles Biophysical Journal 96 2009 3629 3637
2. M. Beruly Dietary conjugated linoleic acid in health: physiological effects and mechanisms of action Annual Review of Nutrition 22 2002 505 531
3. M. Bewrkowitz Detailed molecular-dynamics simulations of model biological membranes containing cholesterol Biochimica et Biophysica Acta 1788 2009 86 96
4. M. Biasini, T. Schmidt, S. Bienert, V. Mariani, G. Studer, J. Haas, N. Johner, A.D. Schenk, A. Philippsen, and T. Schwede OpenStructure: an integrated software framework for computational structural biology Acta Crystallographica Section D Biological Crystallography 69 2013 701 709
5. P.M. Chaikin, and T.C. Lubensky Principles of Condensed Matter Physics 2000 Cambridge University Press Cambridge, UK
6. S.-W. Chiu, E. Jakobsson, and H.L. Scott Combined Monte Carlo and molecular dynamics simulation of hydrated lipid-cholesterol lipid bilayers at low cholesterol concentration Biophysical Journal 80 2001 1104 1114
7. S.-W. Chiu, S.A. Pandit, H.L. Scott, and E. Jakobsson An improved united atom force field for simulation of mixed lipid bilayers Journal of Physical Chemistry B 113 2009 2748 2763
8. I. Churruca, A. Fernandez-Quintela, and M. Portillo Conjugated linoleic acid isomers: differences in metabolism and biological effects BioFactors 35 2009 105 111
9. J.-P. Douliez, A. Léonard, and E.J. Dufourc Restatement of order parameters in biomembranes: calculation of CC bond order parameters for C-D quadrupolar splittings Biophysical Journal 68 1995 1727 1739
10. E.L. Elson, E. Fried, J.E. Dolbow, and G.M. Genin Phase separation in biological membranes: integration of theory and experiment Annual Review of Biophysics 39 2010 207 226
11. U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, and L. Pedersen A smooth particle mesh Ewald method Journal of Chemical Physics 103 1995 8577 8593
12. D.J. Evans, and B.J. Holihan The Nose-Hoover thermostat Journal of Chemical Physics 83 1985 4069 4074
13. R.S. Gracia, N. Bezlyepkina, R.L. Knorr, R. Lipowsky, and R. Dimova Effect of cholesterol on the rigidity of saturated and unsaturated membranes: fluctuation and electrodeformation analysis of giant vesicles Soft Matter 6 2010 1472 1482
14. W.Z. Helfrich Elastic properties of lipid bilayers: theory and possible experiments Zeitschrift für Naturforschung A 28 1973 693L 703
15. J. Henriksen, A.C. Rowat, E. Brief, J.W. Hsueh, J. Thewalt, N. Zuckerman, and J.H. Ipsen Universal behavior of membranes with sterols Biophysical Journal 90 2006 1639 1649
16. B. Hess, H. Bekker, H.J.C. Berendsen, and J.G.E.M. Fraaije LINCS: a linear constraint solver for molecular simulations Journal of Computational Chemistry 18 1997 1463 1472
17. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation Journal of Chemical Theory and Computation 4 2008 435 447
18. R. House, J. Cassady, E. Eisen, M. McIntosh, and J. Odle Conjugated linoleic acid evokes de-lipidation through the regulation of genes controlling lipid metabolism in adipose and liver tissue Obesity Reviews 6 2005 247 258
19. G. Khelashvili, and D. Harries How cholesterol tilt modulates the mechanical properties of saturated and unsaturated lipid membranes Journal of Physical Chemistry B 117 2013 2411 2421
20. G. Khelashvili, and D. Harries How sterol tilt regulates properties and organization of lipid membranes and membrane insertions Chemistry and Physics of Lipids 169 2013 113 123
21. G. Khelashvili, S.A. Pandit, and H.L. Scott Self-consistent mean-field model based on molecular dynamics: application to lipid-cholesterol bilayers Journal of Chemical Physics 123 2005 034910
22. G. Khelashvili, G. Pabst, and D. Harries Cholesterol orientation and tilt modulus in DMPC bilayers Journal of Physical Chemistry B 114 2010 7524 7534
23. G. Khelashvili, S. Mondal, O.S. Andersen, and H. Weinstein Cholesterol modulates the membrane effects and spatial organization of membrane-penetrating ligands for G-protein coupled receptors Journal of Physical Chemistry B 114 2010 12046 12057
24. G. Khelashvili, S.-W. Chiu, G. Pabst, and D. Harries Impact of sterol tilt on membrane bending rigidity in cholesterol and 7DHC-containing DMPC membranes Soft Matter 7 2011 10299 10312
25. G. Khelashvili, B. Kollmitzer, P. Heftberger, G. Pabst, and D. Harries Calculating the bending modulus for multicomponent lipid membranes in different thermodynamic phases Journal of Chemical Theory and Computation 9 2013 3866 3871
26. Z. Korade, and A.K. Kenworthy Lipid rafts, cholesterol, and the brain Neuropharmacology 55 2008 1265 1273
27. Y. Kozlovsky, and M.M. Kozlov Stalk model of membrane fusion: solution of energy crisis Biophysical Journal 82 2002 882 895
28. D. Marsh Cholesterol-induced fluid membrane domains: a compendium of lipid-raft ternary phase diagrams Biochimica et Biophysica Acta 1788 2009 2114 2123
29. H. Martinez-Seara, M. Karttunen, I. Vattulainen, and R. Reigada Cholesterol induces specific spatial and orientational order in cholesterol/phospholipid membranes PLoS ONE 5 2008 e11162
30. H. Martinez-Seara, T. Rog, M. Pasengiewicz-Gierula, I. Vattulainen, M. Karttunen, and R. Reigada Interplay of unsaturated phospholipids and cholesterol in membranes: effect of the double bond position Biophysical Journal 95 2008 3295 3305
31. O.G. Mouritsen, and M. Zuckermann What's so special about cholesterol? Lipids 39 2004 1101 1113
32. S. Nose, and M.L. Klein Constant pressure molecular dynamics for molecular systems Molecular Physics 50 1983 1983 1055 1076
33. J. Pan, T.T. Mills, S. Tristram-Nagle, and F.J. Nagle Cholesterol perturbs lipid bilayers nonuniversally Physical Review Letters 100 2008 198103
34. J. Pan, S. Tristram-Nagle, and J.F. Nagle Effect of cholesterol on structural and mechanical properties of membranes depends on lipid chain saturation Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 80 2009 021931
35. S.A. Pandit, and H.L. Scott Multiscale simulations of heterogeneous model membranes Biochimica et Biophysica Acta 1788 2009 136 148
36. S.A. Pandit, D.L. Bostick, and M.L. Berkowitz Complexation of phosphatidylcholine lipids with cholesterol Biophysical Journal 86 2004 1345 1356
37. S.A. Pandit, E. Jakobsson, and H.L. Scott Simulation of the early stages of nano-domain formation in mixed bilayers of sphingomyelin, cholesterol, and dioleylphosphatidylcholine Biophysical Journal 87 2004 3312 3322
38. S.A. Pandit, S.-W. Chiu, E. Jakobsson, A. Grama, and H.L. Scott Cholesterol surrogates: a comparison of cholesterol and 16:0 ceramide in POPC bilayers Biophysical Journal 92 2007 920 927
39. S.A. Pandit, S.-W. Chiu, E. Jakobsson, A. Grama, and H.L. Scott Cholesterol packing around lipids with saturated and unsaturated chains: a simulation study Langmuir 24 2008 6858 6865
40. M. Pariza Perspective on the safety and effectiveness of conjugated linoleic acid American Journal of Clinical Nutrition 79 2004 1132S 1136S
41. M. Parrinello, and A. Rahman Polymorphic transitions in single-crystals - a new molecular-dynamics method Journal of Applied Physics 52 1981 7182 7190
42. M. Pasenkiewicz-Gierula, T. Róg, K. Kitamura, and A. Kusumi Cholesterol effects on the phosphatidylcholine bilayer polar region: a molecular simulation study Biophysical Journal 78 2000 1376 1389
43. T. Róg, M. Pasenkiewicz-Gierula, I. Vattulainen, and M. Karttunen Ordering effects of cholesterol and its analogues Biochimica et Biophysica Acta 1788 2009 97 121
44. H.L. Scott Modeling the lipid component of membranes Current Opinion in Structural Biology 12 2002 495 502
45. A.M. Smondyrev, and M.L. Berkowitz Structure of dipalmitoylphosphatidylcholine/cholesterol bilayer at low and high cholesterol concentrations: molecular dynamics simulation Biophysical Journal 77 1999 2075 2089
46. I. Szleifer, D. Kramer, A. Ben-Shaul, W.M. Gelbart, and S.A. Safran Molecular theory of curvature elasticity in surfactant films Journal of Chemical Physics 92 1990 6800 6817
47. C. Taylor, and P. Zahradka Dietary conjugated linoleic acid and insulin sensitivity and resistance in rodent models American Journal of Clinical Nutrition 79 2004 1164S 1168S
48. K. Tu, M.L. Klein, and D.J. Tobias Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer Biophysical Journal 75 1998 2147 2156
49. S.L. Veatch From small fluctuations to large-scale phase separation: lateral organization in model membranes containing cholesterol Seminars in Cell and Developmental Biology 18 2007 573 582
50. K. Wahle, S. Heys, and D. Rotondo Conjugated linoleic acids: are they beneficial or detrimental to health? Progress in Lipid Research 43 2004 553 587
51. G. Zhao, P.V. Subbaiah, S.-W. Chiu, E. Jakobsson, and H.L. Scott Conjugated double bonds in lipid bilayers: a molecular dynamics simulation study Chemistry and Physics of Lipids 164 2011 251 257
52. G. Zhao, P.V. Subbaiah, E. Mitzner, S.-W. Chiu, E. Jakobsson, and H.L. Scott Molecular dynamics simulation study of cholestreol and conjugated double bonds in lipid bilayers Chemistry and Physics of Lipids 164 2011 811 818