Hydration of Cd(II): Molecular dynamics study

Bulletin of the Chemical Society of Ethiopia

Volumn 22, Issue 3, 2008, Pages 423-432

  Mohammed, Ahmed M ^a  

^a ADDIS ABABA UNIVERSITY   (Ethiopia)

Author keywords

Cd(II); Hydration structure; Molecular dynamics; Three body corrections; Umbrella sampling; Water exchange

Indexed keywords

EID: 57449104148     PISSN: 10113924     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (42)

1. Marcus, Y. Ion Solvation, John Wiley and Sons: Chichester, U.K.; 1986; Chapters 4 and 6.
2. Burger, K. Solvation, Ionic and Complex Formation Reactions in Non-Aqueous Solvents Elsevier: Amsterdam; 1983; Chapter 6.
3. Burgess, J. Metal Ions in Solution, John Wiley and Sons: Chichester, U.K.; 1978.
4. Creighton, T.E. Proteins: Structure and Molecular Properties, 2nd ed., W.H. Freeman and Co.: New York; 1993.
5. Babu, Y.S.; Sack, J.S.; Greenough, T.J.; Bugg, C.E.; Means, A.R.; Cook, W.J. Nature 1985, 315, 37.
6. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
7. Helm, L.; Merbach, A.E. Chem. Rev. 2005, 105, 1923.
8. Rotzinger, F.P. Chem. Rev. 2005, 105, 2003.
9. Marini, G.W.; Liedl, K.R.; Rode, B.M. J. Phys. Chem. A 1999, 103, 11387.
10. Kowall, T.; Foglia, F.; Helm, L.; Merbach, A.E. J. Am. Chem. Soc. 1995, 117, 3790.
11. Marx, D.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1997, 273, 360.
12. Kerdcharoen, T.; Liedl, K.R.; Rode, B.M. Chem. Phys. 1996, 211, 313.
13. Martínez, J.M.; Cobos, J.H.; Martin, H.S.; Pappalardo, R.R.; Blake, I.O.: Sánchez Marcos, E. J. Chem. Phys. 2000, 112, 2339.
14. Inada, Y.; Mohammed, A.M.; Rode, B.M.; Loeffler, H. J. Phys. Chem. A 2002, 106, 6783.
15. Iglesias-Yagüe, J.; Mohammed, A.M.; Loeffler, H.H.; Rode, B.M. J. Mol. Struct.: Theochem 2003, 620, 15.
16. Mohammed, A.M.; Loeffler, H.H.; Inada, Y.; Funahashi, S. J. Mol. Liq. 2005, 119, 55.
17. Inada, Y.; Mohammed, A.M.; Rode, B.M.; Loeffler, H. J. Phys: Chem. A 2002, 106, 6783.
18. Remsungnen, T.; Rode, B.M. Chem. Phys. Lett. 2004, 385, 491.
19. Inada, Y.; Mohammed, A.M.; Loeffler, H.H.; Funahashi, S. Helv. Chim. Acta 2005, 88, 461.
20. Loeffler, H.H.; Mohammed, A.M.; Inada, Y.; Funahashi, S. J. Comput. Chem. 2006, 27, 1944.
21. Loeffler, H.H.; Inada, Y.; Funahashi, S. J. Phys. Chem. B. 2006, 110, 5690.
22. Armunanto, R.; Schwenk, C.F.; Bambang Setiaji, A.H.; Rode, B.M. Chem. Phys. 2003, 295, 63.
23. Valleau, J.P.; Torrie, G.M. Chem. Phys. Lett. 1974, 28, 578.
24. Valleau, J.P.; Torrie, G.M. Statistical Mechanics, Part A: A Guide for Monte Carlo for Statistical Mechanics, Beme, B.J. (Ed.); Plennum Press: New York; 1977.
25. Kumar, S.; Rosenberg, J.M.; Bouzida, J.D.; Swendsen, R.H.; Kollman, P.A. J. Comput. Chem. 1995, 16, 1339.
26. Kumar, S.; Bouzida, J.D.; Swendsen, R.H.; Kollman, P.A.; Rosenberg, J.M. J. Comput. Chem. 1992, 13, 1011.
27. Roux, B. Comput. Phys. Commun. 1995, 91, 251.
28. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A. Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J.J.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz., J.V.; Baboul, A.G.; Stefanov, B.B.; Liu., G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98 Revision A.11., Gaussian., Pittsburgh PA, 2001.
29. Hurley, M.M.; Pacios, L.F.; Christiansen, P.A.; Ross, R.B.; Ermler, W.C. J. Chem. Phys. 1986, 84, 6840.
30. Dunning, T.H. Jr. J. Chem. Phys. 1970, 53, 2823.
31. Kuchitsu, K.; Morino, Y. Bull. Chem. Soc. Jpn. 1965, 38, 814.
32. Lemberg, H.L.; Stillinger, F.H. J. Chem. Phys. 1975, 62, 1677.
33. Stillinger, F.H.; Rahman, A. J. Chem. Phys. 1978, 68, 666.
34. Allen, M.P.; Tildesley, D. J. Computer Simulations of Liquids, Clarendon, Press: Oxford, U.K.; 1987.
35. Bopp, P.; Jancsó, G.; Heinzinger, K. Chem. Phys. Lett. 1983, 98, 129.
36. Bol, W. Gerrits, G.J.A.; van Panthaleon van Eck, C.L. Appl. Crystallogr. 1970, 3, 486.
37. Caminiti, R.; Licheri, G.; Piccaluga, G.; Pinna, G.; Z. Naturforsch. 1980, A35, 1361.
38. Caminiti, R. Z. Naturforsch. 1981, A36, 1062.
39. Caminiti, R. J. Chem. Phys. 1982, 77, 5682.
40. Caminiti, R.; Cucca, P.; Radani, T. J. Phys. Chem. 1984, 88, 2382. 41. Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. J. Phys. Chem. A 2003, 107, 10330.
41. Rudolph, W.W.; Pye, C.C. J. Phys. Chem. B 1998, 102, 3564.
42. Eigen, M. Pure Appl. Chem. 1963, 6, 97.