Hydration Structure and Free Energy of Biomolecularly Specific Aqueous Dications, Including Zn2+ and First Transition Row Metals

Journal of the American Chemical Society

Volumn 126, Issue 4, 2004, Pages 1285-1289

  Asthagiri, D ^a   Pratt, Lawrence R ^a   Paulaitis, Michael E ^b   Rempe, Susan B ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b Johns Hopkins University   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; FREE ENERGY; HYDRATION; POSITIVE IONS; PROTEINS; QUANTUM THEORY; WATER; ZINC;

MOLECULAR MECHANICS;

BIOCHEMISTRY;

ALKALINE EARTH METAL; CATION; LIGAND; PROTEIN; TRANSITION ELEMENT; WATER; ZINC;

ARTICLE; CHEMICAL INTERACTION; DIELECTRIC CONSTANT; HYDRATION; MOLECULAR MECHANICS; PHYSICS; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS;

CALCIUM; CATIONS, DIVALENT; COPPER; MAGNESIUM; MANGANESE; METALS; THERMODYNAMICS; TRANSITION ELEMENTS; WATER; ZINC;

EID: 0942276286     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0382967     Document Type: Article

References (37)

1. Karlin, K. D. Science 1993, 261, 701.
2. O'Halloran, T. V. Science 1993, 261, 715.
3. Finney, L. A.; O'Halloran, T. V. Science 2003, 300, 931.
4. Alberts, B.; Bray, D.; Lewis, J.; Raff, M.; Roberts, K.; Watson, J. D. Molecular Biology of the Cell; Garland Science: New York, 2002.
5. Thompson, K. H.; Orvig, C. Science 2003, 300, 936.
6. Berg, J. M.; Shi, Y. Science 1996, 271, 1081.
7. Berg, J. M.; Godwin, H. A. Annu. Rey. Biophys. Biomol. Struct. 1997, 26, 357.
8. Martin, R. L.; Hay, P. J.; Pratt, L. R. J. Phys. Chem. A 1998, 102, 3565.
9. Asthagiri, D.; Pratt, L. R. Chem. Phys. Lett. 2003, 371, 613.
10. Asthagiri, D.; Pratt, L. R.; Ashbaugh, H. S. J. Chem. Phys. 2003, 119, 2702.
11. Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694.
12. Hummer, G.; Pratt, L. R.; Garcia, A. E. J. Am. Chem. Soc. 1997, 119, 8523.
13. Pratt, L. R.; LaViolette, R. A. Mol. Phys. 1998, 94, 909.
14. Pratt, L. R.; Rempe, S. B. In Simulation and Theory, of Electrostatic Interactions in Solution. Computational Chemistry, Biophysics, and Aqueous Solutions; Vol. 492 of AIP Conference Proceedings; Pratt, L. R., Hummer, G., Eds.; American Institute of Physics: Melville, NY, 1999; pp 172-201.
15. Hummer, G.; Garde, S.; Garcia, A. E.; Pratt, L. R. Chem. Phys. 2000, 258, 349.
16. Rempe, S. B.; Pratt, L. R.; Hummer, G.; Kress, J. D.; Martin, R. L.; Redondo, T. J. Am. Chem. Soc. 2000, 122, 966.
17. Rempe, S. B.; Pratt, L. R. Fluid Phase Equilib. 2001, 183-184, 121.
18. Pratt, L. R.; LaViolette, R. A.; Gomez, M. A.; Gentile, M. E. J. Phys. Chem. B 2001, 105, 11662.
19. Grabowski, P.; Riccardi, D.; Gomez, M. A.; Asthagiri, D.; Pratt, L. R. J. Phys. Chem. A 2002, 106, 9145.
20. Paulaitis, M. E.; Pratt, L. R. Adv. Protein Chem. 2002, 62, 283.
21. Asthagiri, D.; Pratt, L. R.; Kress, J. D.; Gomez, M. A. HO-(aq) Hydration and Mobility (http://www.arxiv.orgfabs/physics/0211057). Technical report, Los Alamos Natl. Lab. LA-UR-02-7006, 2002.
22. Pratt, L. R.; Ashbaugh, H. S. Phys. Rev. E 2003, 68, 021505.
23. Asthagiri, D.; Pratt, L. R.; Kress, J. D. Phys. Rev. E 2003, 68, 041505.
24. Asthagiri, D.; Pratt, L. R.; Kress, J. D.; Gomez, M. A. Chem. Phys. Lett. 2003, 380, 530.
25. Orgel, L. E. An Introduction to Transition-Metal Chemistry: Ligand-field Theory: Methuen & Co.: London, 1960.
26. Shriver, D. F.; Atkins, P. W.; Langford, C. H. Inorganic Chemistry; W. H. Freeman and Co.: New York, 1990.
27. 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.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; 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.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.2; Gaussian, Inc.: Pittsburgh, PA, 1998.
28. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
29. Figgis, B. N.; Hitchman, M. A. Ligand Field Theory, and Its Applications; Wiley-VCH: New York, 2000.
30. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
31. Stefanovich, E. V.; Truong, T. N. Chem. Phys. Lett. 1995, 244, 65.
32. Sanner, M. F.; Spehner, J.-C.; Olson, A. J. Biopolymers 1996, 38, 305.
33. Yoon, B. J.; Lenhoff, A. M. J. Comput. Chem. 1990, 11, 1080.
34. Marcus, Y. Ion Solvation; Wiley: London, 1985.
35. Sokhan, V. P.; Tildesley, D. J. Mol. Phys. 1997, 92, 625.
36. Pauling, L. General Chemistry; Dover: New York, 1988.
37. Comba, P.; Remenyi, R. Coord. Chem. Rev. 2003, 238-239, 9.