Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies

Journal of Physical Chemistry A

Volumn 111, Issue 30, 2007, Pages 7223-7226

  Shakman, Katherine B ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; IONIZATION POTENTIAL; MOLECULAR INTERACTIONS; PHENOLS; QUANTUM COMPUTERS; REGRESSION ANALYSIS;

CLINICAL EFFICACY; SALICYLIC ACIDS; STATISTICAL CORRELATION;

DRUG PRODUCTS;

EID: 34548230496     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0725331     Document Type: Article

References (16)

1. Solomon, S. D.; McMurray, J. J.; Pfeffer, M. A.; Wittes, J.; Fowler, R.; Finn, P. et al. N. Engl. J. Med. 2005, 352, 1071.
2. Mehler, E. L.; Gerhards, J. Int. J. Quantum Chem. 1989, 35, 205.
3. Mehler, E. L.; Gerhards, J. Mol. Pharmacol. 1985, 31, 284.
4. Mehler, E. L.; Gerhards, J. Int. Am. Chem. Soc. 1985, 107, 5856.
5. Zoete V.; Bailly F.; Maglia F.; Rougee M; Bensasson Free Radical Biol. Med. 1999, 26, 1261.
6. 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; Gaussian, Inc.: Pittsburgh, PA, 1998.
7. Szabo A.; Ostlund N. S. Modem Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover: New York, 1996.
8. Wang, L.; Song, Y.; Zhang, X.; Liu, Y. Bioorg. Med. Chem. Lett. 2006, 16, 3241.
9. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
10. Habicht, J.; Brune, K. J. Pharm. Pharmacol. 1983, 35, 718.
11. Mazziotti, D. A. Acc. Chem. Res. 2006, 39, 207.
12. Zoete, V.; Rougee, M.; Dinkova-Kostova, A. T.; Talalay, P.; Bensasson, R. V. Free Radical Biol. 2004, 36, 1418.
13. Subbaramiaiah, K.; Dannenberg, D. J. Trends Pharmacol. Sci. 2003, 24, 96.
14. Rohrman, B. A.; Mazziotti, D. A. J. Phys. Chem. B 2005, 109, 13392.
15. Kauffman, G. W.; Jurs, P. C. Inf. Comput. Sci. 2001, 41, 1553.
16. Li, G. Y.; Rosenthal, C.; Rabitz, H. J. Phys. Chem. A 2001, 205, 7765.