Collect. Czech. Chem. Commun. 2008, 73, 1245-1260
https://doi.org/10.1135/cccc20081245

Probing the Active Conformers of Paraoxon Through Theoretical Conformational Studies

Jason Ford-Green, Devashis Majumdar and Jerzy Leszczynski*

Department of Chemistry, Jackson State University, Jackson, MS 39217, U.S.A.

References

1. Sultatos L. G., Murphy S. D.: Fundam. Appl. Toxicol. 1983, 3, 16. <https://doi.org/10.1016/S0272-0590(83)80167-5>
2. McCracken N. W., Blain P. G., William F. M.: Biochem. Pharmacol. 1993, 45, 31. <https://doi.org/10.1016/0006-2952(93)90373-5>
3. Poet T. S., Wu H., Kousba A., Timchalk C.: Toxicol. Sci. 2003, 72, 193. <https://doi.org/10.1093/toxsci/kfg035>
4. Timchalk C., Nolan R. J., Mendrala A. L., Dittenber D. A., Brzak K. A., Mattson J. L.: Toxicol. Sci. 2002, 66, 34. <https://doi.org/10.1093/toxsci/66.1.34>
5. Kousba A. A., Sultatos L. G., Poet T. S., Timchalk C.: Toxicol. Sci. 2004, 80, 239. <https://doi.org/10.1093/toxsci/kfh163>
6. Ileperuma N. R., Marshall S. D. G., Squire C. J., Baker H. M., Oakeshott J. G., Russell R. J., Plummer K. M., Newcomb R. D., Baker E. N.: Biochemistry 2007, 46, 1851. <https://doi.org/10.1021/bi062046w>
7. Vanhooke J. L., Benning M. M., Raushel F. M., Holden H. M.: Biochemistry 1996, 35, 6020. <https://doi.org/10.1021/bi960325l>
8. Wong K.-Y., Gao J.: Biochemistry 2007, 46, 13352. <https://doi.org/10.1021/bi700460c>
9. Chen S.-L., Fang W.-H., Himo F.: J. Phys. Chem. B 2007, 111, 1253. <https://doi.org/10.1021/jp068500n>
10. Aldrige W. N.: Biochem. J. 1953, 53, 110. <https://doi.org/10.1042/bj0530110>
11. Walker C. H. in: Enzyme Hydrolyzing Organophosphorus Compounds (E. Reiner, W. N. Aldrige and F. C. G. Hoskin, Eds), p. 236. Ellis Horwood Ltd., New York 1989.
12. Dumas D. P. Cladwell S. R., Wild J. R., Raushel F. M.: J. Biol. Chem. 1989, 264, 19659.
13. Parr R. G., Wang W.: Density Functional Theory of Atoms and Molecules. Oxford University Press, Oxford, New York 1984.
14. Barone V., Cossi M.: J. Phys. Chem. A 1998, 102, 1995. <https://doi.org/10.1021/jp9716997>
15. Becke A. D.: J. Chem. Phys. 1993, 98, 5648. <https://doi.org/10.1063/1.464913>
16. Vosko S. H., Wilk L., Nusair M.: Can. J. Phys. 1980, 58, 1200. <https://doi.org/10.1139/p80-159>
17. Lee C., Wang W., Parr R. G.: Phys. Rev. B 1988, 37, 785. <https://doi.org/10.1103/PhysRevB.37.785>
18. Peng C., Ayola P. Y., Schlegel H. B., Frisch M. J.: J. Comput. Chem. 1996, 17, 49. <https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0>
19. Hwang J. K., King G., Creighton S., Warshel A.: J. Am. Chem. Soc. 1998, 110, 5267.
20. Warshel A.: Computer Modeling of Chemical Reactions in Enzymes and Solutions. John Wiley & Sons, New York 1991.
21. Florian J., Warshel A.: J. Phys. Chem. B 1998, 102, 719. <https://doi.org/10.1021/jp972182y>
22. Florian J., Strajbl M., Warshel A.: J. Am. Chem. Soc. 1998, 120, 7959. <https://doi.org/10.1021/ja9710823>
23. Davidson N.: Statistical Mechanics. McGraw–Hill, New York 1962.
24. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery J. A., Jr., Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J. E., Hratchian H. P., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dapprich S., Daniels A. D., Strain M. C., Farkas O., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Ortiz J. V., Cui Q., Baboul A. G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., 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., Gonzalez C., Pople J. A.: Gaussian03, Revision C.02. Gaussian, Inc., Wallingford (CT) 2004.
25. GaussView. Commercial Molecular Graphics Software. Gaussian, Inc., Wallingford (CT) 2004.
26. Flükigerb P., Lüthi H. P., Portmann S.: MOLEKEL 4.3. J. Weber, Swiss Center for Scientific Computing, Manno, Switzerland 2000–2002.
27. Portmann S., Lüthi H. P.: Chimia 2000, 54, 766.
28. Tomasi J., Mennucci B., Cammi R.: Chem. Rev. 2005, 105, 2999. <https://doi.org/10.1021/cr9904009>
29. Majumdar D., Roszak S., Leszczynski J.: J. Phys. Chem. B 2006, 110, 13597. <https://doi.org/10.1021/jp061497n>
30. Majumdar D., Roszak S., Leszczynski J.: Mol. Phys. 2007, 105, 2551. <https://doi.org/10.1080/00268970701570161>
31. Paukku Y., Michalkova A., Majumdar D., Leszczynski J.: Chem. Phys. Lett. 2006, 422, 317. <https://doi.org/10.1016/j.cplett.2006.02.068>