Low concentrated hydroxyectoine solutions in presence of DPPC lipid bilayers: A computer simulation study

Biophysical Chemistry

Volumn 180-181, Issue , 2013, Pages 102-109

  Smiatek, Jens ^a,b   Harishchandra, Rakesh Kumar ^a,c   Galla, Hans Joachim ^a   Heuer, Andreas ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c Life Science and Bioengineering Center   (United States)

Author keywords

Compatible solutes; DPPC lipid bilayers; Kosmotropes; Molecular Dynamics simulations; Osmolytes

Indexed keywords

ECTOINE; HYDROGEN; HYDROXYECTOINE; OXYGEN; SOLVENT; UNCLASSIFIED DRUG;

AQUEOUS SOLUTION; ARTICLE; COMPUTER SIMULATION; HYDROGEN BOND; LIPID BILAYER; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SOLUTE; STATIC ELECTRICITY;

COMPATIBLE SOLUTES; DPPC LIPID BILAYERS; KOSMOTROPES; MOLECULAR DYNAMICS SIMULATIONS; OSMOLYTES;

1,2-DIPALMITOYLPHOSPHATIDYLCHOLINE; AMINO ACIDS, DIAMINO; HYDROGEN BONDING; LIPID BILAYERS; MODELS, THEORETICAL; MOLECULAR DYNAMICS SIMULATION; SOLUTIONS; SOLVENTS; STATIC ELECTRICITY; WATER;

EID: 84880909380     PISSN: 03014622     EISSN: 18734200     Source Type: Journal    
DOI: 10.1016/j.bpc.2013.07.001     Document Type: Article

References (58)

1. G. Lentzen, T. Schwarz, Extremolytes: natural compounds from extremophiles for versatile applications, Applied Microbiology and Biotechnology 72 (2006) 623-634.
2. R. Graf, S. Anzali, J. Buenger, F. Pfluecker, H. Driller, The multifunctional role of ectoine as a natural cell protectant, Clinics in Dermatology 26 (2008) 326-333.
3. I. Yu, M. Nagaoka, Slowdown of water diffusion around protein in aqueous solution with ectoine, Chemical Physics Letters 388 (2004) 316-321.
4. I. Yu, Y. Jindo, M. Nagaoka, Microscopic understanding of preferential exclusion of compatible solute ectoine: direct interaction and hydration alteration, The Journal of Physical Chemistry. B 111 (2007) 10231-10238.
5. J. Smiatek, R.K. Harishchandra, O. Rubner, H.-J. Galla, A. Heuer, Properties of compatible solutes in aqueous solution, Biophysical Chemistry 160 (2012) 62-68.
6. R.K. Harishchandra, S. Wulff, G. Lentzen, T. Neuhaus, H.-J. Galla, The effect of compatible solute ectoines on the structural organization of lipid monolayer and bilayer membranes, Biophysical Chemistry 150 (2010) 37-46.
7. R.K. Harishchandra, A.K. Sachan, A. Kerth, G. Lentzen, T. Neuhaus, H.-J. Galla, Compatible solutes: ectoine and hydroxyectoine improve functional nanostructures in artificial lung surfactants, Biochimica et Biophysica Acta 1808 (2011) 2830-2840.
8. S. Knapp, R. Ladenstein, E.A. Galinski, Extrinsic protein stabilization by the naturally occurring osmolytes beta-hydroxyectoine and betaine, Extremophiles 3 (1999) 191-198.
9. P.H. Yancey, Organic osmolytes as compatible, metabolic and counteracting cytoprotectants in high osmolarity and other stresses, Journal of Experimental Biology 208 (2005) 2819-2830.
10. S.N. Timasheff, Protein hydration, thermodynamic binding, and preferential hydration, Biochemistry 41 (2002) 13473-13482.
11. D.W. Bolen, G.D. Rose, Structure and energetics of the hydrogen-bonded backbone in protein folding, Annual Review of Biochemistry 77 (2008) 339-362.
12. K.D. Collins, Charge density-dependent strength of hydration and biological structure, Biophysical Journal 72 (1997) 65-76.
13. K.D. Collins, Ions from the Hofmeister series and osmolytes: effects on proteins in solution and in the crystallization process, Methods 34 (2004) 300-311.
14. K.D. Collins, G.W. Neilson, J.E. Enderby, Ions in water: characterizing the forces that control chemical processes and biological structure, Biophysical Chemistry 128 (2007) 95-104.
15. P. Lo Nostro, B.W. Ninham, Hofmeister phenomena: an update on ion specificity in biology, Chemical Reviews 112 (2012) 2286-2322.
16. D. Horinek, R.R. Netz, Can simulations quantitatively predict peptide transfer free energies to urea solutions? Thermodynamic concepts and force-field limitations, Journal of Physical Chemistry A 115 (2011) 6125-6136.
17. A.K. Sum, R. Faller, J.J. de Pablo, Molecular simulation study of phospholipid bilayers and insights of the interactions with disaccharides, Biophysical Journal 85 (2003) 2830-2844.
18. C.S. Pereira, R.D. Lins, I. Chandrasekhar, L.C. Freitas, P.H. Hünenberger, Interaction of the disaccharide trehalose with a phospholipid bilayer: a molecular-dynamics study, Biophysical Journal 86 (2004) 2273-2285.
19. A. Skibinsky, R.W. Venable, R.W. Pastor, Amolecular dynamics study of the response of lipid bilayers and monolayers to trehalose, Biophysical Journal 89 (2005) 4111-4121.
20. C.S. Pereira, P.H. Hünenberger, Interaction of the sugars trehalose, maltose and glucose with a phospholipid bilayer: a comparative molecular dynamics study, The Journal of Physical Chemistry. B 110 (2006) 15572-15581.
21. S. Leekumjorn, A.K. Sum, Molecular simulation study of structural and dynamic properties of mixed DPPC/DPPE bilayers, Biophysical Journal 90 (2006) 3951-3965.
22. C.S. Pereira, P.H. Hünenberger, The effect of trehalose on a phospholipid membrane under mechanical stress, Biophysical Journal 95 (2008) 3525-3534.
23. B.A. Horta, L. Peric-Hassler, P.H. Hünenberger, Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: a comparative molecular dynamics study, Journal of Molecular Graphics and Modelling 29 (2010) 331-346.
24. A.J. GarcÃa-Saez, S. Chiantia, P. Schwille, Effect of line tension on the lateral organization of lipid membranes, Journal of Biological Chemistry 282 (2007) 33537-33544.
25. M.C. Heinrich, I. Levental, H. Gelman, P.A. Janmey, T. Baumgart, Critical exponents for line tension and dipole density difference from lipid monolayer domain boundary fluctuations, The Journal of Physical Chemistry. B 112 (2008) 8063-8068.
26. E. Ruckenstein, On the nature of the liquid expanded liquid condensed phase transition inmonolayers of polar molecules, Journal of Colloid and Interface Science 196 (1997) 313-315.
27. J.G. Kirkwood, F.P. Buff, The statistical mechanical theory of solutions. I, Journal of Chemical Physics 19 (1951) 774-777.
28. A. Ben-Naim, Statistical Thermodynamics for Chemists and Biochemists, Plenum Press, New York, 1992.
29. B.M. Baynes, B.L. Trout, Proteins in mixed solvents: a molecular-level perspective, The Journal of Physical Chemistry. B 107 (2003) 14058-14067.
30. A. Leach, Molecular Modeling: Principles and Applications, Prentice-Hall, New York, 2001.
31. P. Ball, Water as an active constituent in cell biology, Chemical Reviews 108 (2008) 74-108.
32. C. Tanford, The Hydrophobic Effect - Formation of Micelles and Biological Membranes, Wiley-Interscience, New York, 1973.
33. A. Luzar, D. Chandler, Hydrogen-bond kinetics in liquid water, Nature 379 (1996) 55-57.
34. A. Luzar, Resolving the hydrogen bond dynamics conundrum, Journal of Chemical Physics 113 (2000) 10663-10675.
35. D. van der Spoel, P.J. van Maaren, P. Larsson, N. Timneanu, Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media, The Journal of Physical Chemistry. B 110 (2006) 4393-4398.
36. A.V. Finkelstein, O.B. Ptitsyn, Protein Physics, Academic Press, San Diego, 2002.
37. P. Kumar, G. Franzese, S.V. Buldyrev, H.E. Stanley, Molecular dynamics study of orientational cooperativity in water, Physical Review E 73 (2006) 0415051-0415058.
38. G. Adam, J.H. Gibbs, On the temperature dependence of cooperative relaxation properties in glass-forming liquids, Journal of Chemical Physics 43 (1965) 139-146.
39. P. Kumar, S.V. Buldyrev, H.E. Stanley, A tetrahedral entropy for water, Proceedings of the National Academy of Sciences of the United States of America 106 (2009) 22130-22134.
40. Y. Zhang, S.E. Feller, B.R. Brooks, R.W. Pastor, Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water, Journal of Chemical Physics 103 (1995) 10252-10266.
41. F.Y. Jiang, Y. Bouret, J.T. Kindt, Molecular dynamics simulations of the lipid bilayer edge, Biophysical Journal 87 (2004) 182-192.
42. S. Baoukina, M. Monticelli, S.J. Marrink, D.P. Tieleman, Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations, Langmuir 23 (2007) 12617-12623.
43. S. Baoukina, S.J. Marrink, D.P. Tieleman, Lateral pressure profiles in lipid monolayers, Faraday Discussions 144 (2010) 393-409.
44. N.A. Lange, A.J. Dean, Lange's Handbook of Chemistry, McGraw-Hill, New York, 1973.
45. H.J.C. Berendsen, J.R. Grigera, T.P. Straatsma, The missing term in effective pair potentials, Journal of Physical Chemistry 91 (1987) 6269-6271.
46. H.J.C. Berendsen, D. van der Spoel, R. van Drunen, GROMACS: a message-passing parallel molecular dynamics implementation, Computer Physics Communications 91 (1995) 43-56.
47. B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, GROMACS 4: algorithms for highly efficient, load-balanced, and scalablemolecular simulation, Journal of Chemical Theory and Computation 4 (2008) 435-447.
48. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark, H.J.C. Berendsen, Gromacs: fast, flexible and free, Journal of Computational Chemistry 26 (2005) 1701-1718.
49. http://wcm.ucalgary.ca/tieleman/downloads, (accessed July 3rd, 2013).
50. O. Berger, O. Edholm, F. Jähnig, Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature, Biophysical Journal 72 (1997) 2002-2013.
51. U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, L.G. Pedersen, A smooth particle mesh Ewald method, Journal of Chemical Physics 103 (1995) 8577-8593.
52. D. Frenkel, B. Smit, Understanding Molecular Simulation, Academic Press, San Diego, 1996.
53. B. Hess, H. Bekker, H.J.C. Berendsen, J.G.E.M. Fraaije, LINCS: a linear constraint solver for molecular simulations, Journal of Computational Chemistry 18 (1997) 1463-1472.
54. F. Eisenhaber, P. Lijnzaad, P. Argos, C. Sander, M. Scharf, The double cubic lattice method: efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies, Journal of Computational Chemistry 16 (1995) 273-284.
55. A. Debnath, B. Mukherjee, K.G. Ayappal, P.K. Maiti, S.-T. Lin, Entropy and dynamics of water in hydration layers of a bilayer, Journal of Chemical Physics 133 (2010) 1747041-17470414.
56. F. Bencivenga, A. Cimatoribus, A. Gessini, M.G. Izzo, C. Masciovecchio, Temperature and density dependence of the structural relaxation time in water by inelastic ultraviolet scattering, Journal of Chemical Physics 131 (2009) 1445021-1445028.
57. I. Levental, P.A. Janmey, A. Cebers, Electrostatic contribution to the surface pressure of charged monolayers containing polyphosphoinositides, Biophysical Journal 95 (2008) 1199-2005.
58. D.T. Warshaviak, M.J. Muellner, M. Chachisvilis, Effect of membrane tension on the electric field and dipole potential of lipid bilayermembrane, Biochimica et Biophysica Acta 1808 (2011) 2608-2617.