Interaction between metal cation and unnatural peptide backbone mediated by polarized water molecules: Study of infrared spectroscopy and computations

Journal of Physical Chemistry B

Volumn 118, Issue 43, 2014, Pages 12336-12347

  Shi, Jipei ^a,b   Wang, Jianping ^a  

^a INSTITUTE OF CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

METAL CATION; UNNATURAL PEPTIDES; WATER MOLECULE;

AMIDE; CHLORIDE; METAL; PEPTIDE; WATER;

CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS;

AMIDES; CHLORIDES; METALS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; SPECTROPHOTOMETRY, INFRARED; WATER;

EID: 84908587312     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp504615f     Document Type: Article

References (55)

1. Lo Nostro, P.; Ninham, B. W. Hofmeister Phenomena: An Update on Ion Specificity in Biology Chem. Rev. 2012, 112, 2286-2322
2. Zhang, Y.; Cremer, P. S. Chemistry of Hofmeister Anions and Osmolytes Annu. Rev. Phys. Chem. 2010, 61, 63-83
3. Lv, Z.; Roychaudhuri, R.; Condron, M. M.; Teplow, D. B.; Lyubchenko, Y. L. Mechanism of Amyloid β-Protein Dimerization Determined Using Single-Molecule AFM Force Spectroscopy Sci. Rep. 2013, 3, 2880
4. Heyda, J.; Vincent, J. C.; Tobias, D. J.; Dzubiella, J.; Jungwirth, P. Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations of N-Methylacetamide in Aqueous Salt Solutions J. Phys. Chem. B 2010, 114, 1213-1220
5. Algaer, E. A.; van der Vegt, N. F. A. Hofmeister Ion Interactions with Model Amide Compounds J. Phys. Chem. B 2011, 115, 13781-13787
6. Gao, Y. Q. Simple Theory for Salt Effects on the Solubility of Amide J. Phys. Chem. B 2012, 116, 9934-9943
7. Okur, H. I.; Kherb, J.; Cremer, P. S. Cations Bind Only Weakly to Amides in Aqueous Solutions J. Am. Chem. Soc. 2013, 135, 5062-5067
8. Paterova, J.; Rembert, K. B.; Heyda, J.; Kurra, Y.; Okur, H. I.; Liu, W. R.; Hilty, C.; Cremer, P. S.; Jungwirth, P. Reversal of the Hofmeister Series: Specific Ion Effects on Peptides J. Phys. Chem. B 2013, 117, 8150-8158
9. Baldauf, C.; Pagel, K.; Warnke, S.; von Helden, G.; Koksch, B.; Blum, V.; Scheffler, M. How Cations Change Peptide Structure Chem. - Eur. J. 2013, 19, 11224-11234
10. Xie, W. J.; Gao, Y. Q. A Simple Theory for the Hofmeister Series J. Phys. Chem. Lett. 2013, 4, 4247-4252
11. Jungwirth, P.; Cremer, P. S. Beyond Hofmeister Nat. Chem. 2014, 6, 261-263
12. Dunbar, R. C.; Steill, J. D.; Oomens, J. Chirality-Induced Conformational Preferences in Peptide-Metal Ion Binding Revealed by IR Spectroscopy J. Am. Chem. Soc. 2010, 133, 1212-1215
13. Lutter, J. C.; Wu, T.-y.; Zhang, Y. Hydration of Cations: A Key to Understanding of Specific Cation Effects on Aggregation Behaviors of PEO-PPO-PEO Triblock Copolymers J. Phys. Chem. B 2013, 117, 10132-10141
14. Bello, J.; Haas, D.; Bello, H. R. Interactions of Protein-Denaturing Salts with Model Amides∗ Biochemistry 1966, 5, 2539-2548
15. Kim, H.; Lee, H.; Lee, G.; Kim, H.; Cho, M. Hofmeister Anionic Effects on Hydration Electric Fields around Water and Peptide J. Chem. Phys. 2012, 136, 124501-124510
16. Bagchi, S.; Fried, S. D.; Boxer, S. G. A Solvatochromic Model Calibrates Nitriles" Vibrational Frequencies to Electrostatic Fields J. Am. Chem. Soc. 2012, 134, 10373-10376
17. Bergstroem, P. A.; Lindgren, J.; Read, M.; Sandstroem, M. Infrared Spectroscopic Evidence for Second-Sphere Hydration in Aqueous Solutions of Aluminum(3+), Chromium(3+) and Rhodium(3+) J. Phys. Chem. 1991, 95, 7650-7655
18. Du, H.; Wickramasinghe, S. R.; Qian, X. Specificity in Cationic Interaction with Poly(N-isopropylacrylamide) J. Phys. Chem. B 2013, 117, 5090-5101
19. Shi, J.; Zhao, J.; Yang, F.; Wang, J. Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide Acta Phys. Chim. Sin. 2013, 29, 695-700
20. Montalvo, G.; Waegele, M. M.; Shandler, S.; Gai, F.; DeGrado, W. F. Infrared Signature and Folding Dynamics of a Helical β-Peptide J. Am. Chem. Soc. 2010, 132, 5616-5618
21. Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kalé, L.; Schulten, K. Scalable Molecular Dynamics with NAMD J. Comput. Chem. 2005, 26, 1781-1802
22. Dang, L. X. Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study J. Am. Chem. Soc. 1995, 117, 6954-6960
23. Deublein, S.; Reiser, S.; Vrabec, J.; Hasse, H. A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution J. Phys. Chem. B 2012, 116, 5448-5457
24. 3+ Ions in Aqueous Solutions J. Chem. Phys. 2010, 132, 114509-114508
25. Fennell, C. J.; Bizjak, A.; Vlachy, V.; Dill, K. A. Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions J. Phys. Chem. B 2009, 113, 6782-6791
26. Lins, R. D.; Röthlisberger, U. Influence of Long-Range Electrostatic Treatments on the Folding of the N-Terminal H4 Histone Tail Peptide J. Chem. Theory Comput. 2006, 2, 246-250
27. Norberg, J.; Nilsson, L. On the Truncation of Long-Range Electrostatic Interactions in DNA Biophys. J. 2000, 79, 1537-1553
28. Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An N· log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98, 10089-10092
29. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: London, 1989.
30. Robinson, R. R. A.; Stokes, R. R. H. Electrolyte Solutions, 2 nd ed.; Butterworth: London, 1955.
31. Deublein, S.; Vrabec, J.; Hasse, H. A Set of Molecular Models for Alkali and Halide Ions in Aqueous Solution J. Chem. Phys. 2012, 136, 084501-084510
32. In Gaussian 09, Revision A.02; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A., Eds.; Gaussian, Inc.: Pittsburgh, PA, 2009.
33. Hamm, P.; Lim, M.; Hochstrasser, R. M. Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-infrared Spectroscopy J. Phys. Chem. B 1998, 102, 6123-6138
34. Tansel, B. Significance of Thermodynamic and Physical Characteristics on Permeation of Ions During Membrane Separation: Hydrated radius, Hydration Free Energy and Viscous Effects Sep. Purif. Technol. 2012, 86, 119-126
35. Pal, S. K.; Zewail, A. H. Dynamics of Water in Biological Recognition Chem. Rev. 2004, 104, 2099-2124
36. Ji, M.; Odelius, M.; Gaffney, K. J. Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution Science 2010, 328, 1003-1005
37. Laage, D.; Hynes, J. T. Reorientional Dynamics of Water Molecules in Anionic Hydration Shells Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 11167-11172
38. Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M.; Bakker, H. J. Cooperativity in Ion Hydration Science 2010, 328, 1006-1009
39. 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
40. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen Bonding Definitions and Dynamics in Liquid Water J. Chem. Phys. 2007, 126, 204107
41. 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
42. Zanni, M. T.; Asplund, M. C.; Hochstrasser, R. M. Two-Dimensional Heterodyned and Stimulated Infrared Photon Echoes of N-Methylacetamide-D J. Chem. Phys. 2001, 114, 4579-4590
43. Guardia, E.; Martí, J.; García-Tarrés, L.; Laria, D. A molecular Dynamics Simulation Study of Hydrogen Bonding in Aqueous Ionic Solutions J. Mol. Liq. 2005, 117, 63-67
44. Shannon, R. D. Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides Acta Crystallogr., Sect. A 1976, 32, 751-767
45. Andric, J. M.; Janjic, G. V.; Ninkovic, D. B.; Zaric, S. D. The Influence of Water Molecule Coordination to a Metal Ion on Water Hydrogen Bonds Phys. Chem. Chem. Phys. 2012, 14, 10896-10898
46. Schwierz, N.; Horinek, D.; Netz, R. R. Anionic and Cationic Hofmeister Effects on Hydrophobic and Hydrophilic Surfaces Langmuir 2013, 29, 2602-2614
47. Bour, P.; Keiderling, T. A. Empirical Modeling of the Peptide Amide I Band IR Intensity in Water Solution J. Chem. Phys. 2003, 119, 11253-11262
48. 2O complexes J. Chem. Phys. 2003, 118, 3491-3498
49. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. Ultrafast Vibrational Spectroscopy of Water and Aqueous N-methylacetamide: Comparison of Different Electronic Structure/Molecular Dynamics Approaches J. Chem. Phys. 2004, 121, 8887-8896
50. Hayashi, T.; Zhuang, W.; Mukamel, S. Electrostatic DFT Map for the Complete Vibrational Amide Band of NMA J. Phys. Chem. A 2005, 109, 9747-9759
51. Jansen, T. l. C.; Knoester, J. A Transferable Electrostatic Map for Solvation Effects on Amide I Vibrations and Its Application to Linear and Two-Dimensional Spectroscopy J. Chem. Phys. 2006, 124, 044502-044511
52. Cai, K.; Han, C.; Wang, J. Molecular Mechanics Force Field-Based Map for Peptide Amide-I Mode in Solution and Its Application to Alanine Di- and Tripeptides Phys. Chem. Chem. Phys. 2009, 11, 9149-9159
53. Maekawa, H.; Ge, N.-H. Comparative Study of Electrostatic Models for the Amide-I and -II Modes: Linear and Two-dimensional Infrared Spectra J. Phys. Chem. B 2010, 114, 1434-1446
54. Reppert, M.; Tokmakoff, A. Electrostatic Frequency Shifts in Amide I Vibrational Spectra: Direct Parameterization against Experiment J. Chem. Phys. 2013, 138, 134116
55. Zhao, J.; Shi, J.; Wang, J. Amide-I Characteristics of Helical β-Peptides by Linear Infrared Measurement and Computations J. Phys. Chem. B 2014, 118, 94-106