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Thermodynamically dominant hydration structures of aqueous ions

Merchant, Safir, Asthagiri, D.·2009·The Journal of Chemical Physics
DOI 10.1063/1.3132709
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Abstract

The hydration free energy of an ion is separated into a chemical term, arising due to the interaction of the ion with water molecules within the defined coordination sphere (the inner shell), a packing contribution, accounting for forming an ion-free coordination sphere (the observation volume) in the solvent, and a long range correction, accounting for the interaction of the ion with the solvent outside the coordination sphere. The chemical term is recast as a sum over coordination states, with the nth term depending on the probability of observing n water molecules in the observation volume and the free energy of assembling the n water molecules around the ion in the presence of the outer-shell solvent. Each stepwise increment in the coordination number more fully accounts for the chemical contribution, and this molecular aufbau approach is used to interrogate the thermodynamic importance of various hydration structures X[H2O]n of X(aq) (X=Na+, K+, F−) within a classical molecular mechanics framework. States with n less than (and at best equal to) the most probable coordination state ñ account for all of the chemical term and evince the role of the ion in drawing water molecules into the coordination sphere. For states with n>ñ, the influence of the ion is tempered and changes in coordination states due to density fluctuations in water also appear important. Thus the influence of the ion on the solvent matrix is local, and only a subset of water molecules (n≤ñ) contributes dominantly to the hydration thermodynamics. The n=4 state of Na+ (ñ=5) and K+ (ñ=7) and the n=6 state of F− (ñ=6) are thermodynamically dominant; adding a water molecule to the dominant state additionally contributes only about 2–3 kBT toward the chemical term, but removing a water molecule is very unfavorable.

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  • F− prefers approximately one-two fewer ligands than Cl−.

    “F− prefers approximately one-two fewer ligands than Cl− (31–34)”

    From Membrane exporters of fluoride ion (2021) · cites this paper as [34]

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Research works printed but not linked: 60

  1. 1958, Arch. Biochem. Biophys., 78, 497, 10.1016/0003-9861(58)90374-6 · DOI
  2. 2002, Molecular Biology of the Cell
  3. 1888, Arch. Exp. Pathol. Pharmakol., 24, 247, 10.1007/BF01918191 · DOI
  4. 2004, Curr. Opin. Colloid Interface Sci., 9, 19, 10.1016/j.cocis.2004.05.005 · DOI
  5. Timasheff, 1969, Structure and Stability of Biological Macromolecules
  6. 1985, Q. Rev. Biophys., 18, 323, 10.1017/S0033583500005369 · DOI
  7. 1996, Biophys. J., 71, 2056, 10.1016/S0006-3495(96)79404-3 · DOI
  8. 2007, Biophys. Chem., 128, 95, 10.1016/j.bpc.2007.03.009 · DOI
  9. 1997, Biophys. J., 72, 65, 10.1016/S0006-3495(97)78647-8 · DOI · Paper page
  10. 1997, Q. Rev. Biophys., 30, 241, 10.1017/S0033583597003363 · DOI
  11. 2004, Curr. Opin. Colloid Interface Sci., 9, 1, 10.1016/j.cocis.2004.05.004 · DOI
  12. 2006, Biophys. Chem., 119, 271, 10.1016/j.bpc.2005.08.010 · DOI
  13. 1921, Naturwiss., 9, 729, 10.1007/BF01487182 · DOI
  14. 1969, Struct. Bonding (Berlin), 6, 157, 10.1007/BFb0118857 · DOI
  15. 1963, J. Am. Chem. Soc., 85, 3533, 10.1021/ja00905a001 · DOI · Paper page
  16. 1989, Chemical Potential Derivatives
  17. 1988, Science, 241, 36, 10.1126/science.241.4861.36 · DOI
  18. 1996, J. Phys. Chem., 100, 12911, 10.1021/jp961030k · DOI
  19. 1998, J. Phys. Chem. A, 102, 7787, 10.1021/jp982638r · DOI
  20. 2003, J. Chem. Phys., 119, 2702, 10.1063/1.1587122 · DOI
  21. 1986, J. Phys. Chem., 90, 6616, 10.1021/j100283a006 · DOI
  22. 2000, J. Am. Chem. Soc., 122, 966, 10.1021/ja9924750 · DOI
  23. 2001, Fluid Phase Equilib., 183–184, 121, 10.1016/S0378-3812(01)00426-5 · DOI
  24. 2002, J. Phys. Chem. A, 106, 9145, 10.1021/jp026291a · DOI
  25. 2003, Chem. Phys. Lett., 371, 613, 10.1016/S0009-2614(03)00227-6 · DOI
  26. 2003, Chem. Phys. Lett., 380, 530, 10.1016/j.cplett.2003.09.007 · DOI
  27. 2004, J. Am. Chem. Soc., 126, 1285, 10.1021/ja0382967 · DOI
  28. 2004, Phys. Chem. Chem. Phys., 6, 1966, 10.1039/b313756b · DOI
  29. 1998, J. Chem. Phys., 109, 4852, 10.1063/1.477096 · DOI
  30. 2001, J. Phys. Chem. A, 105, 11534, 10.1021/jp012536s · DOI
  31. 2001, J. Phys. Chem. A, 105, 7241, 10.1021/jp004192w · DOI
  32. 2006, J. Phys. Chem. B, 110, 16066, 10.1021/jp063552y · DOI
  33. 2008, J. Phys. Chem. B, 112, 9709, 10.1021/jp802665d · DOI
  34. 2004, Proc. Natl. Acad. Sci. U.S.A., 101, 7229, 10.1073/pnas.0401696101 · DOI
  35. 2005, Proc. Natl. Acad. Sci. U.S.A., 102, 6704, 10.1073/pnas.0408071102 · DOI
  36. 2007, J. Chem. Theory Comput., 3, 2068, 10.1021/ct700172b · DOI
  37. 2008, J. Am. Chem. Soc., 130, 15405, 10.1021/ja803575y · DOI
  38. 2002, Adv. Protein Chem., 62, 283, 10.1016/S0065-3233(02)62011-X · DOI
  39. 2006, The Potential Distribution Theorem and Models of Molecular Solutions
  40. 1982, J. Phys. Chem., 86, 869, 10.1021/j100395a005 · DOI
  41. Chipot, 2007, Free Energy Calculations: Theory and Applications in Chemistry and Biology, 323, 10.1007/978-3-540-38448-9 · DOI
  42. 2008, J. Chem. Phys., 129, 134505, 10.1063/1.2985613 · DOI
  43. 1982, Phys. Rev. A, 25, 978, 10.1103/PhysRevA.25.978 · DOI
  44. 1997, J. Am. Chem. Soc., 119, 8523, 10.1021/ja971148u · DOI
  45. 2009, Biophys. J., 96, 2138, 10.1016/j.bpj.2008.12.3917 · DOI
  46. 2006, J. Chem. Phys., 124, 224502, 10.1063/1.2202350 · DOI
  47. 2001, J. Phys. Chem. B, 105, 11662, 10.1021/jp011525w · DOI
  48. 1998, J. Phys. Chem. B, 102, 10469, 10.1021/jp982873+ · DOI
  49. 1953, J. Chem. Phys., 21, 1087, 10.1063/1.1699114 · DOI · Paper page
  50. 1987, Computer Simulation of Liquids
  51. 1987, J. Phys. Chem., 91, 6269, 10.1021/j100308a038 · DOI
  52. 1996, J. Phys. Chem., 100, 1206, 10.1021/jp951011v · DOI
  53. 1992, Mol. Phys., 77, 769, 10.1080/00268979200102751 · DOI
  54. 1994, Phys. Rev. E, 49, 591, 10.1103/PhysRevE.49.591 · DOI
  55. 1994, J. Phys.: Condens. Matter, 6, A141, 10.1088/0953-8984/6/23A/018 · DOI
  56. 1998, J. Phys. Chem. A, 102, 7885, 10.1021/jp982195r · DOI
  57. 1996, J. Chem. Phys., 105, 2004, 10.1063/1.472068 · DOI
  58. 2006, Rev. Mod. Phys., 78, 159, 10.1103/RevModPhys.78.159 · DOI
  59. 2003, Science, 301, 347, 10.1126/science.1084801 · DOI
  60. 2003, Phys. Rev. E, 68, 021505, 10.1103/PhysRevE.68.021505 · DOI

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Metadata

Authors
Merchant, S., & Asthagiri, D.
Affiliations
Johns Hopkins University Department of Chemical and Biomolecular Engineering and The Institute of NanoBioTechnology, , Baltimore, Maryland 21218, USA
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2009-05-15
Volume
130
Issue
19
ISSN
  • 0021-9606
  • 1089-7690
DOI
10.1063/1.3132709
Cited by
51
References
4
Language
en

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