Temperature dependence of structure and dynamics of the hydrated Ca 2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Journal of Computational Chemistry

Volumn 31, Issue 6, 2010, Pages 1195-1200

  Lim, Len Herald V ^a   Pribil, Andreas B ^a   Ellmerer, Andreas E ^b   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b Academic Gymnasium   (Austria)

Author keywords

Calcium; Classical molecular dynamics; Hydration; QMCF MD; Temperature dependence

Indexed keywords

AB INITIO; AQUEOUS ENVIRONMENT; BODY TEMPERATURE; CHARGE FIELD; CLASSICAL MOLECULAR DYNAMICS; COORDINATION NUMBER; EFFECT OF TEMPERATURE; EFFECTS OF TEMPERATURE; LIGAND BINDING; LIGAND EXCHANGES; QMCF MD; QUANTUM MECHANICAL; RED SHIFT; SOLUTION DYNAMICS; STRETCHING FREQUENCY; STRUCTURE AND DYNAMICS; TEMPERATURE DEPENDENCE; THREE-BODY POTENTIAL;

CALCIUM; CALCIUM ALLOYS; HYDRATES; HYDRATION; IONS; LIGANDS; MOLECULAR DYNAMICS; OXYGEN; QUANTUM THEORY; SULFUR COMPOUNDS; TEMPERATURE DISTRIBUTION;

VIBRATIONS (MECHANICAL);

CALCIUM;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; TEMPERATURE;

CALCIUM; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; TEMPERATURE;

EID: 77950585397     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21405     Document Type: Article

References (30)

1. da Silva, J. J. R. F. Williams, R. J. P. The Biological Chemistry of Life; Clarendon Press: Oxford, 1991.
2. Jalilehvand, F.; Spångberg, D.; Lindqvist-Reis, P.; Hermansson, K.; Persson, I.; Sandström, M. J Am Chem Soc 2001, 123, 431.
3. Fulton, J. L.; Heald, S. M.; Badyal, Y. S.; Simonson, J. M. J Phys Chem A 2003, 107, 4688.
4. Megyes, T.; Grósz, T.; Radnai, T.; Bakó, I.; Pálinkás, G. J Phys Chem A 2004, 108, 7261.
5. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Chem Phys 2001, 115, 10808.
6. Lightstone, F. C.; Schwegler, E.; Allesch, M.; Gygi, F.; Galli, G. Chem, Phys Chem 2005, 6, 1745.
7. Ikeda, T.; Boero, M.; Terakura, K. J Chem Phys 2007, ,127, 0745031.
8. Swain, A. L.; Kretsinger, R. H.; Amma, E. L. J Biol Chem, 1989, 264, 16620.
9. Katz, A. K.; Glusker, J. P.; Beebe, S. A.; Bock, C. W. J Am Chem Soc 1996, 118, 5752.
10. Zavitsas, A. A. J Phys Chem B 2005, 109, 20636.
11. Bakowies, D.; Thiel, W. J Phys Chem 1996, 100, 10580.
12. Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700.
13. Gao, J. J Am Chem Soc ,1993, 115, 2930.
14. Rode, B. M.; Hofer, T. S.; Randolf, B. R.; Schwenk, C. F.; Xenides, D.; Vchirawongkwin, V. Theor Chem Acc 2006, 115, 77.
15. Hofer, T. S.; Randolf, B. R.; Rode, B. M. Solvation Effects on Molecules and Biomolecules; Springer: Heidelberg, 2008.
16. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J Phys Chem 1984, 81, 3684.
17. Stillinger, F. H.; Rahman, A. J Chem Phys 1978, 68, 666.
18. Bopp, P.; Janscó, G.; Heinzinger, K. Chem Phys Lett 1983, 98, 129.
19. Schafer, A.; Horn, H.; Ahlrichs, R. J Chem, Phys 1992, 97, 2571.
20. Dunning, T. H., Jr. J Chem Phys 1970, 53, 2823.
21. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem Phys Lett 1989, 162, 165.
22. Brode, S.; Horn, H.; Ehrig, M.; Moldrup, D.; Rice, J. E.; Ahlrichs, R. J Comput Chem, 1993, 14, 1142.
23. Mulliken, R. S. J Chem, Phys. 1962, 36, 3428.
24. Impey, R. W.; Madden, P. A.; McDonald, I. R. J Phys Chem 1983, 87, 5071.
25. Naor, M. M.; Nostrand, K. V.; Dellago, C. Chem, Phys Lett 2003, 369, 159.
26. Hewish, N. A.; Neilson, G. W.; Enderby, J. E. Nature 1982, 297, 138.
27. Lindgren, J.; Hermansson, K. J Phys Chem, 1993, 97, 5254.
28. Schwenk, C. F.; Rode, B. M Pure Appl Chem 2004, 76, 37.
29. Kearsley, S. K. Acta Cryst 1989, A45, 208.
30. Li, M.; Duan, Z.; Zhang, Z.; Zhang, C.; Weare, J Mol Phys 2008, 106, 2685.