Computational study of the solvation of protoporphyrin IX and its Fe 2+ complex

International Journal of Quantum Chemistry

Volumn 108, Issue 13, 2008, Pages 2603-2607

  Guizado, Teobaldo Cuya ^a   Da Rocha Pita, Samuel ^b   Louro, Sonia R Wanderley ^a   Pascutti, Pedro Geraldo ^b  

^a PONTIFICAL CATHOLIC UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

Heme; Molecular dynamics; Protoporphyrin IX; Radial distribution function; Solvation

Indexed keywords

DYNAMICS; HEMOGLOBIN; MOLECULAR DYNAMICS; PORPHYRINS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

AQUEOUS MEDIUM; BIOLOGICAL PROCESSING; COMPUTATIONAL STUDIES; HEME; HEME SYNTHESIS; HYDRATION SHELLS; MOLECULAR-DYNAMICS SIMULATIONS; PROTOPORPHYRIN-IX; RADIAL DISTRIBUTION FUNCTION; SOLVATION; STRUCTURAL CHARACTERIZATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 52449109978     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21695     Document Type: Conference Paper

References (16)

1. Ding, Y. S.; Lin B. C.; Huie C. W. Chromatographia 2000, 52, 5.
2. Lounnas, V.; Pettitt, B. M.; Phillips, G. N., Jr. Biophys J 1994, 66, 601.
3. Phillips, G. N., Jr.; Pettitt, B. M. Protein Sci 1995, 4, 149.
4. Gu, W.; Shoenborn, B. P. Protein Struct Funct Genet 1995, 22, 20.
5. Wardell, M.; Wang, Z.; Ho, J. X.; Robert, J.; Ruker, F.; Ruble, J.; Carter, D. C. Biochem Biophys Res Commun 2002, 291, 813.
6. Bernardi, R. C.; Gomes, D. E. B.; Pascutti, P. G.; Ito, A. S.; Taft, C. A.; Ota, A. T. Int J Quantum Chem 2007, 107, 1642.
7. Smith, D.; Dupuis, M.; Vorpagel, E.; Straatsma, T. P. J Am Chem Soc 2003, 125, 2711.
8. Nikki, S.; Jeremy, N. H. J Phys Chem B 2007, 111, 841.
9. Hohenberg, P.; Kohn, W. Phys Rev A 1965, 140, 1133.
10. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys Rev B 1988, 37, 785.
11. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J Comput Chem 1993, 14, 1347.
12. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J Phys Chem 1993, 97, 10269.
13. Schuettelkopf, A. W.; van Aalten, D. M. F. Acta Crystallogr 2004, D60, 1355.
14. van der Spoel, D.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Hess, B.; Feenstra, K. A.; Lindahl, E.; van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual; Nijenborgh: Groningen, The Netherlands, 2002 (www.gromacs.org).
15. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; D. Reidel: Dordrecht, The Netherlands, 1981; p 331.
16. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J Chem Phys 1995, 103, 8577.