Solvent polarity considerations are unable to describe fullerene solvation behavior

Journal of Physical Chemistry B

Volumn 118, Issue 12, 2014, Pages 3378-3384

  Chaban, Vitaly V ^a   MacIel, Cleiton ^b   Fileti, Eudes Eterno ^c  

^a MEMPHYS Center for Biomembrane Physics   (Denmark)

^b UNIVERSIDADE FEDERAL DO ABC   (Brazil)

^c FEDERAL UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; FULLERENES; HYDROPHOBICITY; SOLVENTS;

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; ENERGY OF SOLVATION; HYDROPHOBIC INTERACTIONS; LOW CONCENTRATIONS; PREFERENTIAL SOLVATION; SOLVATION PROPERTIES; SOLVATION SHELL; SOLVENT POLARITY;

SOLVATION;

DIMETHYL SULFOXIDE; FULLERENE C60; FULLERENE DERIVATIVE; WATER;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; MOLECULAR DYNAMICS; SOLUBILITY;

DIMETHYL SULFOXIDE; FULLERENES; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; SOLUBILITY; WATER;

EID: 84897144205     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4116639     Document Type: Article

References (47)

1. Marcus, Y. Solvent Mixtures: Properties and Selective Solvation; CRC Press: Boca Raton, FL, 2002.
2. Lee, M.-E.; van der Vegt, N. F. A. Does Urea Denature Hydrophobic Interactions J. Am. Chem. Soc. 2006, 128, 4948-4949
3. van der Vegt, N. F.; Lee, M. E.; Trzesniak, D.; van Gunsteren, W. F. Enthalpy-Entropy Compensation in the Effects of Urea on Hydrophobic Interactions J. Phys. Chem. B 2006, 110, 12852-12855
4. Ignatova, Z.; Gierasch, L. M. Effects of Osmolytes on Protein Folding and Aggregation in Cells Methods Enzymol. 2007, 428, 355-372
5. Jain, N. K.; Roy, I. Effect of Trehalose on Protein Structure Protein Sci. 2009, 18, 24-36
6. Buck, M. Trifluoroethanol and Colleagues: Cosolvents Come of Age. Recent Studies with Peptides and Proteins Q. Rev. Biophys. 1998, 31, 297-355
7. Murthy, S. S. N. Some Insight into the Physical Basis of the Cryoprotective Action of Dimethyl Sulfoxide and Ethylene Glycol Cryobiology 1998, 36, 84-96
8. Collins, K. D. Charge Density-Dependent Strength of Hydration and Biological Structure Biophys. J. 1997, 72, 65-76
9. Timasheff, S. N. Protein-Solvent Preferential Interactions, Protein Hydration, and the Modulation of Biochemical Reactions by Solvent Components Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 9721-9726
10. Timasheff, S. N. Control of Protein Stability and Reactions by Weakly Interacting Cosolvents: The Simplicity of the Complicated Adv. Protein Chem. 1998, 51, 355-432
11. Hughes, Z. E.; Mark, A. E.; Mancera, R. L. Molecular Dynamics Simulations of the Interactions of DMSO with DPPC and DOPC Phospholipid Membranes J. Phys. Chem. B 2012, 116, 11911-11923
12. Hughes, Z. E.; Mancera, R. L. Molecular Dynamics Simulations of Mixed DOPC-β-Sitosterol Bilayers and Their Interactions with DMSO Soft Matter 2013, 9, 2920-2935
13. Mandumpal, J. B.; Kreck, C. A.; Mancera, R. L. A Molecular Mechanism of Solvent Cryoprotection in Aqueous DMSO Solutions Phys. Chem. Chem. Phys. 2011, 13, 3839-3842
14. Roy, S.; Banerjee, S.; Biyani, N.; Jana, B.; Bagchi, B. Theoretical and Computational Analysis of Static and Dynamic Anomalies in Water-DMSO Binary Mixture at Low DMSO Concentrations J. Phys. Chem. B 2011, 115, 685-692
15. Banerjee, S.; Roy, S.; Bagchi, B. Enhanced Pair Hydrophobicity in the Water-Dimethylsulfoxide (DMSO) Binary Mixture at Low DMSO Concentrations J. Phys. Chem. B 2010, 114, 12875-12882
16. Catalan, J.; Diaz, C.; Garcia-Blanco, F. Characterization of Binary Solvent Mixtures of DMSO with Water and Other Cosolvents J. Org. Chem. 2001, 66, 5846-5852
17. Mancera, R. L.; Chalaris, M.; Refson, K.; Samios, J. Molecular Dynamics Simulations of Dilute Aqueous DMSO Solutions. A Temperature-Dependence Study of the Hydrophobic and Hydrophilic Behaviour around DMSO Phys. Chem. Chem. Phys. 2004, 6, 94-102
18. Zhang, N.; Li, W.; Chen, C.; Zuo, J. Molecular Dynamics Simulation of Aggregation in Dimethyl Sulfoxide-Water Binary Mixture Comput. Theor. Chem. 2013, 1017, 126-135
19. Soper, A. K.; Luzar, A. Orientation of Water Molecules around Small Polar and Nonpolar Groups in Solution: A Neutron Diffraction and Computer Simulation Study J. Phys. Chem. 1996, 100, 1357-1367
20. Luzar, A.; Soper, A. K.; Chandler, D.; Luzar, A.; Soper, A. K.; Chandler, D. "Combined Neutron Diffraction and Computer Simulation Study of Liquid Dimethyl Sulphoxide", Journal of Chemical Physics, 1993, 99, 6836 J. Chem. Phys. 1993, 99, 044502
21. Mancera, R. L.; Chalaris, M.; Samios, J. The Concentration Effect on the Behaviour of Dilute Aqueous Dmso Solutions. A Computer Simulation Study J. Mol. Model. 2004, 110, 147-153
22. Ozal, T. A.; van der Vegt, N. F. Confusing Cause and Effect: Energy-Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures J. Phys. Chem. B 2006, 110, 12104-12112
23. Roy, S.; Bagchi, B. Solvation Dynamics of Tryptophan in Water-Dimethyl Sulfoxide Binary Mixture: In Search of Molecular Origin of Composition Dependent Multiple Anomalies J. Chem. Phys. 2013, 139, 034308
24. Lee, M. E.; Van der Vegt, N. F. A. Molecular Thermodynamics of Methane Solvation in tert -Butanol-Water Mixtures J. Chem. Theory Comput. 2007, 3, 194-200
25. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926-935
26. Zheng, Y.-J.; Ornstein, R. L. A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin J. Am. Chem. Soc. 1996, 118, 4175-4180
27. 60 Fullerene Carbon 2006, 44, 2925-2930
28. 60 Simulated by Using Classical Potentials J. Phys. Chem. B 2009, 113, 7045-7048
29. 60 Fullerene J. Chem. Theory Comput. 2012, 8, 1370-1378
30. Makowski, M.; Czaplewski, C.; Liwo, A.; Scheraga, H. A. Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit J. Phys. Chem. B 2010, 114, 993-1003
31. Li, L. W.; Bedrov, D.; Smith, G. D. Water-Induced Interactions between Carbon Nanoparticles J. Phys. Chem. B 2006, 110, 10509-10513
32. 60 Fullerenes in Water J. Chem. Phys. 2005, 123, 204504
33. 60 Spheres J. Phys. Chem. B 2005, 109, 18600-18608
34. Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126, 014101
35. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52, 7182-7190
36. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 118, 1463-1472
37. Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An N·log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 10089-10092
38. Torrie, G. M.; Valleau, J. P.; Torrie, G. M.; Valleau, J. P. Nonphysical Sampling Distribution in Monte Carlo Free Energy Estimation: Umbrella Sampling J. Comput. Phys. 1977, 23, 187-189
39. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules 0.1. The Method J. Comput. Chem. 1992, 13, 1011-1021
40. Lindahl, E.; Hess, B.; Van Der Spoel, D. GROMACS 3.0: A Package for Molecular Simulation and Trajectory Analysis J. Mol. Model. 2001, 7, 306-317
41. Berendsen, H. J. C.; Vanderspoel, D.; Vandrunen, R. GROMACS-a Message-Passing Parallel Molecular-Dynamics Implementation Comput. Phys. Commun. 1995, 91, 43-56
42. Mancera, R. L.; Buckingham, A. D. Temperature Effects on the Hydrophobic Hydration of Ethane J. Phys. Chem. 1995, 99, 14632-14640
43. Chopra, G.; Levitt, M. Remarkable Patterns of Surface Water Ordering around Polarized Buckminsterfullerene Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 14455-14460
44. Maciel, C.; Malaspina, T.; Fileti, E. E. Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations J. Phys. Chem. B 2012, 116, 13467-13471
45. Makowski, M.; Czaplewski, C.; Liwo, A.; Scheraga, H. A. Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit J. Phys. Chem. B 2010, 114, 993-1003
46. Southall, N. T.; Dill, K. A. The Mechanism of Hydrophobic Solvation Depends on Solute Radius J. Phys. Chem. B 2000, 104, 1326-1331
47. Chai, J. D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620