Multisite ion model in concentrated solutions of divalent cations (MgCl2 and CaCl2): Osmotic pressure calculations

Journal of Physical Chemistry B

Volumn 119, Issue 1, 2015, Pages 219-227

  Saxena, Akansha ^a   García, Angel E ^a  

^a Rensselaer Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOINFORMATICS; BIOMOLECULES; CALCIUM; CONCENTRATION (PROCESS); IONS; NUCLEIC ACIDS; OSMOSIS; PHYSIOLOGY; PROTEINS;

CLASSICAL SIMULATION; CONCENTRATED SOLUTION; ELECTROLYTE SOLUTIONS; EXPERIMENTAL VALUES; FORCE FIELD PARAMETERS; PRESSURE CALCULATION; SALT CONCENTRATION; SIMULATION STUDIES;

PHYSIOLOGICAL MODELS;

CALCIUM CHLORIDE; ION; MAGNESIUM CHLORIDE; SOLUTION AND SOLUBILITY;

CHEMISTRY; MOLECULAR MODEL; OSMOTIC PRESSURE; SOLUTION AND SOLUBILITY;

CALCIUM CHLORIDE; IONS; MAGNESIUM CHLORIDE; MODELS, MOLECULAR; OSMOTIC PRESSURE; SOLUTIONS;

EID: 84920722968     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp507008x     Document Type: Article

References (65)

1. Falke, J. J.; Drake, S. K.; Hazard, A. L.; Peersen, O. B. Molecular tuning of ion binding to calcium signaling proteins. Q. Rev. Biophys. 1994, 27, 219-290.
2. Draper, D. E. RNA folding: Thermodynamic and molecular descriptions of the roles of ions. Biophys. J. 2008, 95, 5489-5495.
3. Thompson, K. H.; Orvig, C. Boon and bane of metal ions in medicine. Science 2003, 300, 936-939.
4. Marchand, S.; Roux, B. Molecular dynamics study of calbindin D9k in the apo and singly and doubly calcium-loaded states. Proteins: Struct., Funct., Bioinf. 1998, 33, 265-284.
5. Aqvist, J. Ion-water interaction potentials derived from free energy perturbation simulations. J. Phys. Chem. 1990, 94, 8021-8024.
6. + in the gramicidin channel. Chem. Phys. Lett. 1993, 212, 231-240.
7. Thirumalai, D.; Woodson, S. A. Kinetics of Folding of Proteins and RNA. Acc. Chem. Res. 1996, 4842, 433-439.
8. Heilman-Miller, S. L.; Pan, J.; Thirumalai, D.; Woodson, S. A. Role of counterion condensation in folding of the Tetrahymena ribozyme. II. Counterion-dependence of folding kinetics. J. Mol. Biol. 2001, 309, 57-68.
9. Aikawa, J. K. Magnesium: its Biologic Significance; CRC Series on Cations of Biological Significance; CRC Press: Boca Raton, FL, 1981; Vol. 1.
10. Standen, N. Cardiovascular biology: Tuning channels for blood pressure. Nature 2000, 407, 845-848.
11. Nelson, M. T.; Cheng, H.; Rubart, M.; Santana, L. F.; Bonev, A. D.; Knot, H. J.; Lederer, W. J. Relaxation of arterial smooth muscle by calcium sparks. Science 1995, 270, 633-637.
12. Sah, P.; Faber, E. S. Channels underlying neuronal calcium-activated potassium currents. Prog. Neurobiol. 2002, 66, 345-353.
13. Washburn, E. W. A Simple System of Thermodynamic Chemistry Based upon a Modification of the of Carnot. J. Am. Chem. Soc. 1910, 32, 467-502.
14. Marcus, Y. The hydration entropies of ions and their effects on the structure of water. J. Chem. Soc., Faraday Trans. 1 1986, 82, 233-242.
15. Rosseinsky, D. R. Electrode potentials and hydration energies. Theories and Correlations. Chem. Rev. 1966, 65, 467-490.
16. Kalidas, C.; Hefter, G.; Marcus, Y. Gibbs energies of transfer of cations from water to mixed aqueous organic solvents. Chem. Rev. 2000, 100, 819-852.
17. Hummer, G.; Pratt, L. R.; Garcia, A. E. Free Energy of Ionic Hydration. J. Phys. Chem. 1996, 100, 1206-1215.
18. Jayaram, B.; Fine, R.; Sharp, K.; Honig, B. Free Energy Calculations of Ion Hydration: An Analysis of the Born Model in Terms of Microscopic Simulations. J. Phys. Chem. 1989, 93, 4320-4327.
19. Marcus, Y. A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes. Biophys. Chem. 1994, 51, 111-127.
20. + ion. Pure Appl. Chem. 2004, 76, 37-47.
21. Gavryushov, S. Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions. J. Phys. Chem. B 2006, 110, 10888-95.
22. Gavryushov, S.; Linse, P. Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and prediction of mean ion activity coefficients. J. Phys. Chem. B 2006, 110, 10878-87.
23. 2 Aqueous Solutions. J. Chem. Theor. Comput. 2008, 4, 779-789.
24. Lightstone, F. C.; Schwegler, E.; Hood, R. Q.; Gygi, F.; Galli, G. A first principles molecular dynamics simulation of the hydrated magnesium ion. Chem. Phys. Lett. 2001, 343, 549-555.
25. Riahi, S.; Roux, B.; Rowley, C. N. QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions. Can. J. Chem. 2013, 91, 552-558.
26. Callahan, K. M.; Casillas-Ituarte, N. N.; Roeselová, M.; Allen, H. C.; Tobias, D. J. Solvation of magnesium dication: Molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions. J. Phys. Chem. A 2010, 114, 5141-8.
27. Piquemal, J.-P.; Perera, L.; Cisneros, G. A.; Ren, P.; Pedersen, L. G.; Darden, T. A. Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure. J. Chem. Phys. 2006, 125, 54511.
28. Allnér, O.; Nilsson, L.; Villa, A. Magnesium Ion-Water Coordination and Exchange in Biomolecular Simulations. J. Chem. Theor. Comput. 2012, 8, 1493-1502.
29. Larentzos, J. P.; Criscenti, L. J. A molecular dynamics study of alkaline earth metal-chloride complexation in aqueous solution. J. Phys. Chem. B 2008, 112, 14243-50.
30. + in Water Studied by Born-Oppenheimer ab Initio QM/MM Dynamics. J. Phys. Chem. A 1997, 101, 6299-6309.
31. 2+: An ab initio QM/MM molecular dynamics simulation. Chem. Phys. Lett. 2005, 409, 304.
32. 2+ ions in aqueous solvent. Nature 1982, 297, 138.
33. Marcus, Y. Ionic radii in aqueous solutions. Chem. Rev. 1988, 88, 1475-1498.
34. Cates, M. S.; Teodoro, M. L.; Phillips, G. N. Molecular mechanisms of calcium and magnesium binding to parvalbumin. Biophys. J. 2002, 82, 1133-1146.
35. Ditzler, M. A.; Otyepka, M.; Sponer, J.; Walter, N. G. Molecular dynamics and quantum mechanics of RNA: Conformational and chemical change we can believe in. Acc. Chem. Res. 2010, 43, 40-7.
36. Šponer, J.; Sabat, M.; Gorb, L.; Leszczynski, J.; Lippert, B.; Hobza, P. The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing. J. Phys. Chem. B 2000, 104, 7535-7544.
37. Yamniuk, A. P.; Vogel, H. J. Calmodulin's flexibility allows for promiscuity in its interactions with target proteins and peptides. Mol. Biotechnol. 2004, 27, 33-57.
38. 2+-binding helix-loop-helix EF-hand motifs. Biochem. J. 2007, 405, 199-221.
39. Chattopadhyaya, R.; Meador, W. E.; Means, A. R.; Quiocho, F. A. Calmodulin structure refined at 1.7 A˚ resolution. J. Mol. Biol. 1992, 228, 1177-1192.
40. Roux, B. Computational studies of the gramicidin channel. Acc. Chem. Res. 2002, 35, 366-375.
41. Aqvist, J.; Alvarez, O.; Eisenman, G. Computer Modelling of Ion Binding Sites in Proteins. In Membrane Proteins: Structures, Interactions and Models; Pullman, A.; Jortner, J.; Pullman, B.; Jerusalem Symposia On Quantum Chemistry and Biochemistry; Springer: New York, 1992; Vol. 25, pp 367-382.
42. Lamoureux, G.; Roux, B. Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field. J. Phys. Chem. B 2006, 110, 3308-22.
43. Saxena, A.; Sept, D. Multisite Ion Models That Improve Coordination and Free Energy Calculations in Molecular Dynamics Simulations. J. Chem. Theor. Comput. 2013, 9, 3538-3542.
44. Bates, S. Osmotic pressure and concentration in solutions of electrolytes, and the calculation of the degree of ionization. J. Am. Chem. Soc. 1915, 37, 1421-1445.
45. Caminiti, R.; Licheri, G.; Piccaluga, G.; Pinna, G. X-ray Diffraction Study of MgCI2 Aqueous Solutions. J. Appl. Crystallogr. 1979, 12, 34-38.
46. Albright, J. N. X-ray Diffraction Studies of Aqueous Alkaline-Earth Chloride Solutions. J. Chem. Phys. 1972, 56, 3783-3786.
47. Chen, A. A.; Pappu, R. V. Parameters of monovalent ions in the AMBER-99 forcefield: Assessment of inaccuracies and proposed improvements. J. Phys. Chem. B 2007, 111, 11884-7.
48. Luo, Y.; Roux, B. Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions. J. Phys. Chem. Lett. 2010, 1, 183-189.
49. Auffinger, P.; Cheatham, T. E.; Vaiana, A. C. Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue? J. Chem. Theor. Comput. 2007, 3, 1851-1859.
50. Markham, G.; Glusker, J.; Bock, C. The Arrangement of First-and Second-Sphere Water Molecules in Divalent Magnesium Complexes: Results from Molecular Orbital and Density Functional Theory and from Structural Crystallography. J. Phys. Chem. B 2002, 106, 5118-5134.
51. Waizumi, K.; Masuda, H.; Fukushima, N. A molecular approach to the formation of KCl and MgCl + ion-pairs in aqueous solution by density functional calculations. Chem. Phys. Lett. 1993, 205, 317-323.
52. 2+ (aq). J. Chem. Phys. 2003, 119, 7263.
53. Bock, C. W.; Markham, G. D.; Katz, A. K.; Glusker, J. P. The Arrangement of First- and Second-Shell Water Molecules Around Metal Ions: Effects of Charge and Size. Theor. Chem. Acc. 2006, 115, 100-112.
54. Bock, C. W.; Kaufman, A.; Glusker, J. P. Coordination of water to magnesium cations. Inorg. Chem. 1994, 33, 419-427.
55. Canchi, D. R.; Jayasimha, P.; Rau, D. C.; Makhatadze, G. I.; Garcia, A. E. Molecular mechanism for the preferential exclusion of TMAO from protein surfaces. J. Phys. Chem. B 2012, 116, 12095-104.
56. Goldberg, R. N.; Nutall, R. L. Evaluated Activity and Osmotic Coefficients for Aqueous Solutions: The Alkaline Earth Metal Halides. J. Phys. Chem. Ref. Data 1978, 7, 263-310.
57. Staples, B. R.; Nutall, R. L. The Activity and Osmotic Coefficients of Aqueous Calcium Chloride at 298.15 K. J. Phys. Chem. Ref. Data 1977, 6, 385-407.
58. Jorgensen, W.; Chandrasekhar, J.; Madura, J.; Impey, R.; Klein, M. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 1983, 79, 926-935.
59. Jalilehvand, F.; Spa˚ngberg, D.; Lindqvist-Reis, P.; Hermansson, K.; Persson, I.; Sandström, M. Hydration of the Calcium Ion. An EXAFS, Large-Angle X-ray Scattering, and Molecular Dynamics Simulation Study. J. Am. Chem. Soc. 2001, 123, 431-441.
60. Licheri, G. X-ray diffraction study of the average solute species in CaCl2 aqueous solutions. J. Chem. Phys. 1976, 64, 2437.
61. Neely, J.; Connick, R. Rate of water exchange from hydrated magnesium ion. J. .Am. Chem. Soc. 1970, 92, 3476.
62. Helm, L.; Merbach, A. Water exchange on metal ions: Experiments and simulations. Coord. Chem. Rev. 1999, 187, 151-181.
63. 17O NMR study. Magn. Reson. Chem. 1997, 35, 765-773.
64. Ohtaki, H.; Radnai, T. Structure and dynamics of hydrated ions. Chem. Rev. 1993, 93, 1157-1204.
65. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-balanced, and Scalable Molecular Simulation. J. Chem. Theor. Comput. 2008, 4, 435-447.