Molecular dynamics of ion hydration in the presence of small carboxylated molecules and implications for calcification

Journal of Physical Chemistry B

Volumn 114, Issue 32, 2010, Pages 10488-10495

  Hamm, Laura M ^a   Wallace, Adam F ^a,b   Dove, Patricia M ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BIOMINERALIZATION; CARBONATE MINERALS; CARBOXYLATION; DEHYDRATION; DEWATERING; DYNAMICS; ENERGY BARRIERS; HYDRATES; HYDRATION; MOLECULAR DYNAMICS; NUCLEATION; ORGANIC ACIDS; OXYGEN; POSITIVE IONS; SHELLS (STRUCTURES);

ACIDIC AMINO ACIDS; ANECDOTAL EVIDENCES; ASPARTATES; BIOMINERALS; BULK WATER; CARBOXYLATE GROUPS; CARBOXYLATE MOIETY; CATION HYDRATION; CELLULAR SYSTEM; CHARGED MOLECULE; CONTACT ION PAIRS; COORDINATION NUMBER; COULOMBIC INTERACTIONS; DI-PEPTIDES; ENERGETIC COSTS; HYDRATED CATIONS; HYDRATION STATE; ION HYDRATION; NUCLEATION SITES; OXYGEN ATOM; SEPARATION DISTANCES; SOLVATION SHELL; WATER BINDING;

CALCIUM;

EID: 77955576654     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp9108893     Document Type: Article

References (78)

1. Belcher, A. M.; Wu, X. H.; Christensen, R. J.; Hansma, P. K.; Stucky, G. D.; Morse, D. E. Nature 1996, 381, 56-58
2. Levi, Y.; Albeck, S.; Brack, A.; Weiner, S.; Addadi, L. Chem. - Eur. J. 1998, 4, 389-396
3. Addadi, L.; Weiner, S. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 4110-4114
4. Volkmer, D.; Fricke, M.; Huber, T.; Sewald, N. Chem. Commun. 2004, 1872-1873
5. Fu, G.; Orme, C. A.; Morse, D. E.; DeYoreo, J. J. Adv. Mater. 2005, 17, 2678
6. Aizenberg, J.; Lambert, G.; Addadi, L.; Weiner, S. Adv. Mater. 1996, 8, 222-226
7. Raz, S.; Hamilton, P. C.; Wilt, F. H.; Weiner, S.; Addadi, L. Adv. Funct. Mater. 2003, 13, 480-486
8. Politi, Y.; Mahamid, J.; Goldberg, H.; Weiner, S.; Addadi, L. CrystEngComm 2007, 9, 1171-1177
9. Falini, G.; Albeck, S.; Weiner, S.; Addadi, L. Science 1996, 271, 67-69
10. Falini, G.; Fermani, S.; Vanzo, S.; Miletic, M.; Zaffino, G. Eur. J. Inorg. Chem. 2005, 162-167
11. Wada, N.; Yamashita, K.; Umegaki, T. J. Colloid Interface Sci. 1999, 212, 357-364
12. Aizenberg, J.; Hanson, J.; Ilan, M.; Leiserowitz, L.; Koetzle, T. F.; Addadi, L.; Weiner, S. FASEB J. 1995, 9, 262-268
13. Albeck, S.; Addadi, I.; Weiner, S. Connect. Tissue Res. 1996, 35, 365-370
14. Weiner, S.; Troub, W.; Lowenstam, H. A. Biomineralization and Biological Metal Accumulation; Reidel Publishing Company: Dordrecht, 1983.
15. Puverel, S.; Tambutte, E.; Pereira-Mouries, L.; Zoccola, D.; Allemand, D.; Tambutte, S. Comp. Biochem. Physiol., Part B 2005, 141, 480-487
16. Gotliv, B. A.; Kessler, N.; Sumerel, J. L.; Morse, D. E.; Tuross, N.; Addadi, L.; Weiner, S. Chembiochem. 2005, 6, 304-314
17. Levi-Kalisman, Y.; Falini, G.; Addadi, L.; Weiner, S. J. Struct. Biol. 2001, 135, 8-17
18. Cowan, J. A. Inorg. Chim. Acta 1998, 275-276, 24-27
19. Chevalier, F.; Angulo, J.; Lucas, R.; Nieto, P. M.; Martin-Lomas, M. Eur. J. Org. Chem. 2002, 14, 2367-2376
20. Ringer, S. J. Physiol. 1882, 3, 380-393
21. Beani, L.; Bianchi, C.; Santinoceto, L.; Marchetti, P. Int. J. Neuropharmacol. 1968, 7, 469-481
22. Chen, S.; Yu, S.; Jiang, J.; Li, F.; Liu, Y. Chem. Mater. 2006, 18, 115-122
23. Seo, K.-S.; Han, C.; Wee, J.-H.; Park, J.-K.; Ahn, J.-W. J. Cryst. Growth 2005, 276, 680-687
24. Piana, S.; Jones, F.; Gale, J. D. J. Am. Chem. Soc. 2006, 128, 13568-13574
25. Kowacz, M.; Putnis, C. V.; Putnis, A. Geochim. Cosmochim. Acta 2007, 71, 5168-5179
26. Elhadj, S.; De Yoreo, J. J.; Hoyer, J. R.; Dove, P. M. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 19237-19242
27. Stephenson, A. E.; DeYoreo, J. J.; Wu, L.; Wu, K. J.; Hoyer, J.; Dove, P. M. Science 2008, 322, 724-727
28. Kowacz, M.; Putnis, A. Geochim. Costmochim. Acta 2008, 72, 4476-4487
29. Kerisit, S.; Cook, D. J.; Spagnoli, D.; Parker, S. C. J. Mater. Chem. 2005, 15, 1454-1462
30. deLeeuw, N. H.; Parker, S. C. Phys. Rev. B 1999, 60, 13792-13799
31. Perry, T. D.; Cygan, R. T.; Mitchell, R. Geochim. Cosmochim. Acta 2007, 71, 5876-5887
32. Jang, Y. H.; Chang, X. Y.; Blanco, M.; Hwang, S.; Tang, Y.; Shuler, P.; Goddard, W. A., III. J. Phys. Chem. B 2002, 106, 9951-9966
33. Piana, S.; Jones, F.; Gale, J. D. CrystEngComm 2007, 9, 1187-1191
34. Plimpton, S. J. J. Comput. Phys. 1995, 117, 1-19
35. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616
36. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
37. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341
38. Aqvist, J. J. Phys. Chem. 1990, 94, 8021-8024
39. Babu, C. S.; Lim, C. J. Phys. Chem. A 2006, 110, 691-699
40. Rey, R.; Hynes, J. T. J. Phys. Chem. 1996, 100, 5611-5615
41. Agmon, N. Chem. Phys. 1980, 45, 249-260
42. Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. J. Chem. Phys. 1990, 93, 7137-7147
43. Torrie, G. M.; Valleau, J. P. J. Comput. Phys. 1977, 23, 187-199
44. Leach, A. R. Molecular Modeling: Principles and Applications, 2 nd ed.; Pearson Education Limited: Edinburgh Gate, 2001; pp 580 - 585.
45. Field, M. J. A Practical Introduction to the Simulation of Molecular Systems, 2 nd ed.; Cambridge University Press: Cambridge, 2007.
46. Boczko, E. M.; Brooks, C. L. J. Phys. Chem. 1993, 97, 4509-4513
47. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. J. Comput. Chem. 1992, 13, 1011-1020
48. Grossfield, A. Grossfield Laboratory Software Packages, http://membrane.urmc.rochester.edu/Grossfield-Lab/Software.html; accessed 2008.
49. Caminiti, R.; Licheri, G.; Piccaluga, G.; Pinna, G. J. Appl. Crystallogr. 1972, 12, 34-38
50. Tongraar, A.; Rode, B. M. Chem. Phys. Lett. 2005, 409, 304-309
51. Piquemal, J. P.; Perera, L.; Cisneros, G. A.; Ren, P.; Pedersen, L. G.; Darden, T. A. J. Chem. Phys. 2006, 125 054511
52. Lightstone, F. C.; Schwegler, E.; Hood, R. Q.; Gygi, F.; Galli, G. Chem. Phys. Lett. 2001, 343, 549-555
53. Pavlov, M.; Siegbahn, P. E. M.; Sandstrom, M. J. Phys. Chem. A 1998, 102, 219-228
54. Jalilehvand, F.; Spangberg, D.; Lindqvist-Reis, P.; Hermansson, K.; Persson, I.; Sandstrom, M. J. Am. Chem. Soc. 2001, 123, 431-441
55. Fulton, J. L.; Heald, S. M.; Badyal, Y. S.; Simonson, J. M. J. Phys. Chem. A 2003, 107, 4688-4696
56. Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J. Phys. Chem. B 1998, 102, 4193-4204
57. Tongraar, A.; Liedl, K. R.; Rode, B. M. J. Phys. Chem. A 1997, 101, 6299-6309
58. Seward, T. M.; Henderson, C. M. B.; Charnock, J. M.; Driesner, T. Geochim. Cosmochim. Acta 1999, 63, 2409-2418
59. Parkman, R. H.; Charnock, J. M.; Livens, F. R.; Vaughan, D. J. Geochim. Cosmochim. Acta 1998, 62, 1481-1492
60. Caminiti, R.; Musinu, A.; Paschina, G.; Pinna, G. J. Appl. Crystallogr. 1982, 15, 482-487
61. Lumb, R. F.; Martell, A. E. J. Phys. Chem. 1953, 57, 690-693
62. Schmidbaur, H. Angew. Chem., Int. Ed. 1990, 29, 1090
63. Nielsen, A. E. J. Cryst. Growth 1984, 67, 289-310
64. Sethmann, I.; Putnis, A.; Grassmann, O.; Loäbmann, P. Am. Mineral. 2005, 90, 1213-1217
65. Friddle, R. W.; Weaver, M. L.; Qiu, S. R.; Wierzbicki, A.; Casey, W. H.; De Yoreo, J. J. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 11-15
66. Gebauer, D.; Volkel, A.; Colfen, H. Science 2008, 322, 1819-1822
67. Pouget, E. M.; Bomans, P. H.; Goos, J. A.; Frederik, P. M.; de With, G.; Sommerdijk, N. A. Science 2009, 323, 1455-1458
68. Wang, D.; Wallace, A. F.; DeYoreo, J. J.; Dove, P. M. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 21511-21516
69. Conway, B. E. Ionic Hydration in Chemistry and Biophysics; Elsevier Scientific: Amsterdam, 1981.
70. Matthews, E. K. Calcium and Hormone Release. In A Symposium on Calcium and Cellular Function; Cuthbert, A. W., Ed.; St. Martins Press: New York, 1970.
71. Rubin, R. P.; Feinstein, M. B.; Jaanus, S. D.; Paimre, M. J. Pharmacol. Exp. Ther. 1967, 155, 463-471
72. Rahamimoff, R. Role of Calcium Ions in Neuromuscular Transmission. In A Symposium on Calcium and Cellular Function; Cuthbert, A. W., Ed.; St. Martins Press: New York, 1970.
73. Dodge, F. A., Jr.; Miledi, R.; Rahamimoff, R. J. Physiol. 1969, 200, 267-283
74. Clementi, E.; Raimondi, D. L.; Reinhardt, W. P. J. Chem. Phys. 1967, 47, 1300-1307
75. Larentzos, J. P.; Criscenti, L. J. J. Phys. Chem. B 2008, 112, 14243-14250
76. Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J. Phys. Chem. B 1998, 102, 4193-4204
77. Bleuzen, A.; Pittet, P. A.; Helm, L.; Merbach, A. E. Magn. Reson. Chem. 1997, 35, 765-773
78. Marcus, Y. Ion Solvation; John Wiley & Sons: Chinchester, 1985.