Cosolvent Effects on Solute-Solvent Hydrogen-Bond Dynamics: Ultrafast 2D IR Investigations

Journal of Physical Chemistry B

Volumn 119, Issue 49, 2015, Pages 15334-15343

  Kashid, Somnath M ^a   Jin, Geun Young ^b   Bagchi, Sayan ^a   Kim, Yung Sam ^b  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b Ulsan National Institute of Science and Technology   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES; FINANCE; MOLECULAR DYNAMICS; MOLECULES; PROTEINS; SOLUTIONS; SPACECRAFT INSTRUMENTS;

AQUEOUS ENVIRONMENT; EXCHANGE MECHANISM; HYDROGEN BOND DYNAMICS; HYDROGEN-BONDED WATER MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR INSIGHTS; SOLUTE-SOLVENT INTERACTION; SPECTRAL SIGNATURE;

HYDROGEN BONDS;

SOLVENT;

CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; PROCEDURES;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; SPECTROPHOTOMETRY, INFRARED;

EID: 84949604225     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b08643     Document Type: Article

References (75)

1. Timasheff, S. N. The Control of Protein Stability and Association by Weak Interactions with Water: How Do Solvents Affect These Processes Annu. Rev. Biophys. Biomol. Struct. 1993, 22, 67-97 10.1146/annurev.bb.22.060193.000435
2. Buck, M. Trifluoroethanol and Colleagues: Cosolvents Come of Age. Recent Studies with Peptides and Proteins Q. Rev. Biophys. 1998, 31, 297-355 10.1017/S003358359800345X
3. Ignatova, Z.; Gierasch, L. M. Effects of Osmolytes on Protein Folding and Aggregation in Cells Methods Enzymol. 2007, 428, 355-372 10.1016/S0076-6879(07)28021-8
4. Jain, N. K.; Roy, I. Effect of Trehalose on Protein Structure Protein Sci. 2009, 18, 24-36 10.1002/pro.3
5. 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 10.1016/S0065-3233(08)60656-7
6. Schellman, J. A. Protein Stability in Mixed Solvents: A Balance of Contact Interaction and Excluded Volume Biophys. J. 2003, 85, 108-125 10.1016/S0006-3495(03)74459-2
7. Auton, M.; Bolen, D. W. Application of the Transfer Model to Understand How Naturally Occuring Osmolytes Affect Protein Stability Methods Enzymol. 2007, 428, 397-418 10.1016/S0076-6879(07)28023-1
8. Record, M. T.; Anderson, C. F. Interpretation of Preferential Interaction Coefficients of Nonelectrolytes and of Electrolyte Ions in Terms of a Two-Domain Model Biophys. J. 1995, 68, 786-794 10.1016/S0006-3495(95)80254-7
9. Pierce, V.; Kang, M.; Aburi, M.; Weerasinghe, S.; Smith, P. E. Recent Applications of Kirkwood-Buff Theory to Biological Systems Cell Biochem. Biophys. 2008, 50, 1-22 10.1007/s12013-007-9005-0
10. Shimizu, S. Estimating Hydration Changes upon Biomolecular Reactions from Osmotic Stress, High Pressure, and Preferential Hydration Experiments Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 1195-1199 10.1073/pnas.0305836101
11. Schellman, J. A. Selective Binding and Solvent Denaturation Biopolymers 1987, 26, 549-559 10.1002/bip.360260408
12. Schellman, J. A. The Thermodynamics of Solvent Exchange Biopolymers 1994, 34, 1015-1026 10.1002/bip.360340805
13. Watanabe, K.; Ueji, S.-i. Dimethyl Sulfoxide as a Co-Solvent Dramatically Enhances the Enantioselectivity in Lipase-Catalysed Resolutions of 2-Phenoxypropionic Acyl Derivatives J. Chem. Soc., Perkin Trans. 1 2001, 1386-1390 10.1039/b100182p
14. Yang, Z. W.; Tendian, S. W.; Carson, W. M.; Brouillette, W. J.; Delucas, L. J.; Brouillette, C. G. Dimethyl Sulfoxide at 2.5% (V/V) Alters the Structural Cooperativity and Unfolding Mechanism of Dimeric Bacterial NAD+ Synthetase Protein Sci. 2004, 13, 830-841 10.1110/ps.03330104
15. 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 10.1021/jo010415i
16. Brink, G.; Falk, M. Effect of Dimethyl Sulfoxide on Structure of Water J. Mol. Struct. 1970, 5, 27-30 10.1016/0022-2860(70)87019-3
17. Luzar, A.; Chandler, D. Structure and Hydrogen Bond Dynamics of Water-Dimethyl Sulfoxide Mixtures by Computer Simulations J. Chem. Phys. 1993, 98, 8160-8173 10.1063/1.464521
18. Vaisman, II; Berkowitz, M. L. Local Structural Order and Molecular Associations in Water DMSO Mixtures-Moecular Dynamics Study J. Am. Chem. Soc. 1992, 114, 7889-7896 10.1021/ja00046a038
19. Kaatze, U.; Pottel, R.; Schäfer, M. Dielectric Spectrum of Dimethyl Sulfoxide/Water Mixtures as a Function of Composition J. Phys. Chem. 1989, 93, 5623-5627 10.1021/j100351a057
20. Shashkov, S. N.; Kiselev, M. A.; Tioutiounnikov, S. N.; Kiselev, A. M.; Lesieur, P. The Study of DMSO/Water and DPPC/DMSO/Water System by Means of the X-Ray, Neutron Small-Angle Scattering, Calorimetry and IR Spectroscopy Phys. B 1999, 271, 184-191 10.1016/S0921-4526(99)00214-8
21. Szmant, H. H. Physical Properties of Dimethyl Sulfoxide and Its Function in Biological Systems Ann. N. Y. Acad. Sci. 1975, 243, 20-23 10.1111/j.1749-6632.1975.tb25340.x
22. Martin, D.; Hauthal, H. G. Dimethyl Sulfoxide; Wiley: New York, 1975.
23. Pace, C. N. Determination and Analysis of Urea and Guanidine Hydrochloride Denaturation Curves Methods Enzymol. 1986, 131, 266-80 10.1016/0076-6879(86)31045-0
24. Makhatadze, G. I. Thermodynamics of Protein Interactions with Urea and Guanidinium Hydrochloride J. Phys. Chem. B 1999, 103, 4781-4785 10.1021/jp990413q
25. Ramírez-Silva, L.; Oria-Hernández, J.; Uribe, S. Proteins in Water-Cosolvent Binary Systems: Function and Structure. In Encyclopedia of Surface and Colloid Science, 2 nd ed.; Somasundaran, P., Ed.; Taylor and Francis: Boca Raton, FL, 2006; Vol. 7, pp 5299-5313.
26. Soper, A. K.; Luzar, A. A Neutron Diffraction Study of Dimethyl Sulfoxide-Water Mixtures J. Chem. Phys. 1992, 97, 1320-1331 10.1063/1.463259
27. 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 10.1021/jp951783r
28. Wulf, A.; Ludwig, R. Structure and Dynamics of Water Confined in Dimethyl Sulfoxide ChemPhysChem 2006, 7, 266-272 10.1002/cphc.200500425
29. Sastry, M. I. S.; Singh, S. Self-Association of Dimethyl Sulfoxide and Its Dipolar Interactions with Water: Raman Spectral Studies J. Raman Spectrosc. 1984, 15, 80-85 10.1002/jrs.1250150203
30. Lu, Z.; Manias, E.; Macdonald, D. D.; Lanagan, M. Dielectric Relaxation in Dimethyl Sulfoxide/Water Mixtures Studied by Microwave Dielectric Relaxation Spectroscopy J. Phys. Chem. A 2009, 113, 12207-12214 10.1021/jp9059246
31. Engel, N.; Atak, K.; Lange, K. M.; Gotz, M.; Soldatov, M.; Golnak, R.; Suljoti, E.; Rubensson, J.-E.; Aziz, E. F. DMSO-Water Clustering in Solution Observed in Soft X-Ray Spectra J. Phys. Chem. Lett. 2012, 3, 3697-3701 10.1021/jz301665s
32. Borin, I. A.; Skaf, M. S. Molecular Association between Water and Dimethyl Sulfoxide in Solution: A Molecular Dynamics Simulation Study J. Chem. Phys. 1999, 110, 6412-6420 10.1063/1.478544
33. Ludwig, R.; Farrar, T. C.; Zeidler, M. D. Temperature Dependence of the Deuteron and Oxygen Quadrupole Coupling Constants of Water in the System Water/Dimethyl Sulfoxide J. Phys. Chem. 1994, 98, 6684-6687 10.1021/j100078a006
34. Gordalla, B. C.; Zeidler, M. D. Molecular Dynamics in the System Water-Dimethylsulfoxide: A NMR Relaxation Study Mol. Phys. 1986, 59, 817-828 10.1080/00268978600102411
35. 6]Dimethylsulfoxide Mol. Phys. 1991, 74, 975-984 10.1080/00268979100102731
36. Cabral, J. T.; Luzar, A.; Teixeira, J.; Bellissent-Funel, M. C. Single-Particle Dynamics in Dimethyl-Sulfoxide/Water Eutectic Mixture by Neutron Scattering J. Chem. Phys. 2000, 113, 8736-8745 10.1063/1.1315333
37. Wiewior, P. P.; Shirota, H.; Castner, E. W. Aqueous Dimethyl Sulfoxide Solutions: Inter- and Intra-Molecular Dynamics J. Chem. Phys. 2002, 116, 4643-4654 10.1063/1.1449864
38. Wong, D. B.; Sokolowsky, K. P.; El-Barghouthi, M. I.; Fenn, E. E.; Giammanco, C. H.; Sturlaugson, A. L.; Fayer, M. D. Water Dynamics in Water/DMSO Binary Mixtures J. Phys. Chem. B 2012, 116, 5479-5490 10.1021/jp301967e
39. Kashid, S. M.; Bagchi, S. Experimental Determination of the Electrostatic Nature of Carbonyl Hydrogen-Bonding Interactions Using IR-NMR Correlations J. Phys. Chem. Lett. 2014, 5, 3211-3215 10.1021/jz501613p
40. Woutersen, S.; Mu, Y.; Stock, G.; Hamm, P. Hydrogen-Bond Lifetime Measured by Time-Resolved 2D-IR Spectroscopy: N-Methylacetamide in Methanol Chem. Phys. 2001, 266, 137-147 10.1016/S0301-0104(01)00224-5
41. Kim, Y. S.; Hochstrasser, R. M. Chemical Exchange 2D IR of Hydrogen-Bond Making and Breaking Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 11185-11190 10.1073/pnas.0504865102
42. Zheng, J.; Kwak, K.; Asbury, J.; Chen, X.; Piletic, I. R.; Fayer, M. D. Ultrafast Dynamics of Solute-Solvent Complexation Observed at Thermal Equilibrium in Real Time Science 2005, 309, 1338-1343 10.1126/science.1116213
43. Kim, Y. S.; Hochstrasser, R. M. Comparison of Linear and 2D IR Spectra in the Presence of Fast Exchange J. Phys. Chem. B 2006, 110, 8531-8534 10.1021/jp060935n
44. Kim, Y. S.; Hochstrasser, R. M. The Two-Dimensional IR Responses of Amide and Carbonyl Modes in Water Cannot Bed Described by Gaussian Frequency Fluctuations J. Phys. Chem. B 2007, 111, 9697-9701 10.1021/jp074267x
45. Ishikawa, H.; Kwak, K.; Chung, J. K.; Kim, S.; Fayer, M. D. Direct Observation of Fast Protein Conformational Switching Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 8619-8624 10.1073/pnas.0803764105
46. Kim, Y. S.; Hochstrasser, R. M. Applications of 2D IR Spectroscopy to Peptides, Proteins, and Hydrogen-Bond Dynamics J. Phys. Chem. B 2009, 113, 8231-8251 10.1021/jp8113978
47. Dunbar, J. A.; Arthur, E. J.; White, A. M.; Kubarych, K. J. Ultrafast 2D-IR and Simulation Investigations of Preferential Solvation and Cosolvent Exchange Dynamics J. Phys. Chem. B 2015, 119, 6271-6279 10.1021/acs.jpcb.5b01952
48. Candelaresi, M.; Pagliai, M.; Lima, M.; Righini, R. Chemical Equilibrium Probed by Two-Dimensional IR Spectroscopy: Hydrogen Bond Dynamics of Methyl Acetate in Water J. Phys. Chem. A 2009, 113, 12783-12790 10.1021/jp906072w
49. Chuntonov, L.; Pazos, I. M.; Ma, J.; Gai, F. Kinetics of Exchange Between Zero-, One-, and Two-Hydrogen-Bonded States of Methyl and Ethyl Acetate in Methanol J. Phys. Chem. B 2015, 119, 4512-4520 10.1021/acs.jpcb.5b00745
50. Park, S.; Odelius, M.; Gaffney, K. J. Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions J. Phys. Chem. B 2009, 113, 7825-7835 10.1021/jp9016739
51. Omta, A. W.; Kropman, M. F.; Woutersen, S.; Bakker, H. J. Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Science 2003, 301, 347-349 10.1126/science.1084801
52. Kropman, M. F.; Bakker, H. J. Dynamics of Water Molecules in Aqueous Solvation Shells Science 2001, 291, 2118-2120 10.1126/science.1058190
53. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Science 2003, 301, 1698-1702 10.1126/science.1087251
54. Eaves, J. D.; Loparo, J. J.; Fecko, C. J.; Roberts, S. T.; Tokmakoff, A.; Geissler, P. L. Hydrogen Bonds in Liquid Water Are Broken Only Fleetingly Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 13019-13022 10.1073/pnas.0505125102
55. Gaffney, K. J.; Ji, M.; Odelius, M.; Park, S.; Sun, Z. H-Bond Switching and Ligand Exchange Dynamics in Aqueous Ionic Solution Chem. Phys. Lett. 2011, 504, 1-6 10.1016/j.cplett.2011.01.063
56. Anna, J. M.; Baiz, C. R.; Ross, M. R.; McCanne, R.; Kubarych, K. J. Ultrafast Equilibrium and Non-Equilibrium Chemical Reaction Dynamics Probed with Multidimensional Infrared Spectroscopy Int. Rev. Phys. Chem. 2012, 31, 367-419 10.1080/0144235X.2012.716610
57. Peng, C. S.; Baiz, C. R.; Tokmakoff, A. Direct Observation of Ground-State Lactam-Lactim Tautomerization Using Temperature-Jump Transient 2D IR Spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 9243-9248 10.1073/pnas.1303235110
58. Dunkelberger, E. B.; Woys, A. M.; Zanni, M. T. 2D IR Cross Peaks Reveal Hydrogen-Deuterium Exchange with Single Residue Specificity J. Phys. Chem. B 2013, 117, 15297-15305 10.1021/jp402942s
59. Ren, Z.; Ivanova, A. S.; Couchot-Vore, D.; Garrett-Roe, S. Ultrafast Structure and Dynamics in Ionic Liquids: 2D-IR Spectroscopy Probes the Molecular Origin of Viscosity J. Phys. Chem. Lett. 2014, 5, 1541-1546 10.1021/jz500372f
60. Thämer, M.; De Marco, L.; Ramasesha, K.; Mandal, A.; Tokmakoff, A. Ultrafast 2D IR Spectroscopy of the Excess Proton in Liquid Water Science 2015, 350, 78-82 10.1126/science.aab3908
61. Borek, J. A.; Perakis, F.; Hamm, P. Testing For Memory-Free Spectroscopic Coordinates by 3D IR Exchange Spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 10462-10467 10.1073/pnas.1406967111
62. Kim, Y. S.; Wang, J.; Hochstrasser, R. M. Two-Dimensional Infrared Spectroscopy of the Alanine Dipeptide in Aqueous Solution J. Phys. Chem. B 2005, 109, 7511-7521 10.1021/jp044989d
63. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718 10.1002/jcc.20291
64. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447 10.1021/ct700301q
65. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174 10.1002/jcc.20035
66. Caleman, C.; van Maaren, P. J.; Hong, M.; Hub, J. S.; Costa, L. T.; van der Spoel, D. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant J. Chem. Theory Comput. 2012, 8, 61-74 10.1021/ct200731v
67. van der Spoel, D.; van Maaren, P. J.; Caleman, C. GROMACS Molecule & Liquid Database Bioinformatics 2012, 28, 752-753 10.1093/bioinformatics/bts020
68. Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew J. Chem. Phys. 2004, 120, 9665-9678 10.1063/1.1683075
69. Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126, 014101 10.1063/1.2408420
70. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52, 7182-7190 10.1063/1.328693
71. Dattagupta, S. Relaxation Phenomena in Condensed Matter Physics; Academic Press: Orlando, FL, 1987.
72. Harpham, M. R.; Levinger, N. E.; Ladanyi, B. M. An Investigation of Water Dynamics in Binary Mixtures of Water and Dimethyl Sulfoxide J. Phys. Chem. B 2008, 112, 283-293 10.1021/jp074985j
73. Luzar, A.; Chandler, D. Hydrogen-Bond Kinetics in Liquid Water Nature 1996, 379, 55-57 10.1038/379055a0
74. Luzar, A. Resolving the Hydrogen Bond Dynamics Conundrum J. Chem. Phys. 2000, 113, 10663-10675 10.1063/1.1320826
75. van der Spoel, D.; van Maaren, P. J.; Larsson, P.; Timneanu, N. Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media J. Phys. Chem. B 2006, 110, 4393-4398 10.1021/jp0572535