A quantum mechanical/molecular mechanical study of the aspartic protease plasmepsin IV complexed with allophenylnorstatine-based inhibitor

Chemical Physics Letters

Volumn 509, Issue 4-6, 2011, Pages 169-174

  Silva, Natália De Farias ^a   Lameira, Jerônimo ^a   Alves, Cláudio Nahum ^a  

^a FEDERAL UNIVERSITY OF PARÁ   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ASPARTATES; ASPARTIC PROTEASE; CATALYTIC RESIDUE; DYNAMIC SIMULATION; POTENTIAL OF MEAN FORCE; PROTONATION STATE; QUANTUM MECHANICAL/MOLECULAR MECHANICAL STUDIES;

COMPUTER SIMULATION; MOLECULAR MODELING;

PROTONATION;

EID: 79957824358     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.04.085     Document Type: Article

References (38)

1. M. Schlitzer Chem. Med. Chem. 2 2007 944
2. WHO: fact sheet N8 94 (2007) available online: < http://www. rollbackmalaria.org >.
3. S.E. Francis, D.J. Sullivan, and D.E. Goldberg Annu. Rev. Microbiol. 51 1997 97
4. S. Bjelic, M. Nervall, H. Gutierrez-de-Teran, K. Ersmark, A. Hallberg, and J. Aqvist Cell. Mol. Life Sci. 64 2007 2285
5. D.E. Goldberg, A.F.G. Slater, R. Beavis, B. Chait, A. Cerami, and G.B. Henderson J. Exp. Med. 173 1991 961
6. R. Banerjee, J. Liu, W. Beatty, L. Pelosof, M. Klemba, and D.E. Goldberg Natl. Acad. Sci. USA 99 2002 990
7. N.K. Bernstein, M.M. Cherney, C.A. Yowell, J.B. Dame, and M.N.G. James J. Mol. Biol. 329 2003 505
8. S.E. Francis Embo J. 13 1994 306
9. J.C. Clemente Acta Crystal. Sec. D Biol. Crystal. 62 2006 246
10. A. Nezami Biochemistry 42 2003 8459
11. Y. Kiso, H. Matsumoto, S. Mizumoto, T. Kimura, Y. Fujiwara, and K. Akaji Biopolymers 51 1999 59
12. T. Mimoto, J. Imai, S. Kisanuki, H. Enomoto, N. Hattori, K. Akaji, and Y. Kiso Chem. Pharm. Bull. 40 1992 2251
13. H.M. Abdel-Rahman Biol. Chem. 385 2004 1035
14. H. Gutierrez-de-Teran, M. Nervall, B.M. Dunn, J.C. Clemente, and J. Aqvist Febs Lett. 580 2006 5910
15. S. Bjelic, and J. Aqvist Biochemistry 45 2006 7709
16. H. Gutierrez-de-Teran Biochemistry 45 2006 10529
17. A. Kiriyama, T. Mimoto, Y. Kiso, and K. Takada Biopharm. Drug Disp. 14 1993 199
18. R. Friedman, and A. Caflisch Febs Lett. 581 2007 4120
19. C.N. Alves, S. Marti, R. Castillo, J. Andres, V. Moliner, I. Tunon, and E. Silla Chem. A Eur. J. 13 2007 7715
20. H.M. Senn, and W. Thiel Ang. Chem. Int. Ed. 48 2009 1198
21. J.L. Gao, and X.F. Xia Science 258 1992 631
22. J. Antosiewicz, J.A. McCammon, and M.K. Gilson J. Mol. Biol. 238 1994 415
23. M.K. Gilson Proteins 15 1993 266
24. H. Li, A.D. Robertson, and J.H. Jensen Protein Struct. Funct. Bioinf. 61 2005 704
25. M.J. Field, P.A. Bash, and M. Karplus J. Comput. Chem. 11 1990 700
26. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, and J.J.P. Stewart J. Am. Chem. Soc. 107 1985 3902
27. W.L. Jorgensen, D.S. Maxwell, and J. TiradoRives J. Am. Chem. Soc. 118 1996 11225
28. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein J. Chem. Phys. 79 1983 926
29. M.J. Field, M. Albe, C. Bret, F. Proust-De Martin, and A. Thomas J. Comput. Chem. 21 2000 1088
30. J. Lameira, C.N. Alves, V. Moliner, S. Marti, N. Kanaan, and I. Tunon J. Phys. Chem. B 112 2008 14260
31. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
32. D.A. McQuarrie Statistical Mechanics 1976 Haper & Row New York p. 266
33. B. Roux Comput. Phys. Commun. 91 1995 275
34. N.F. Silva, J. Lameira, C.N. Alves, J. Mol. Mod. doi:10.1007/s00984-011- 0963-1.
35. A. Gavezotti J. Am. Chem. Soc. 105 1983 5220
36. E. Cubero, F.J. Luque, and M. Orozco Proc. Natl. Acad. Sci. 95 1998 5976
37. M.J. Frisch Gaussian 03 Revision C.02 2004 Gaussian Inc. Wallingford CT
38. R. Dennington, T. Keith, J. Millam, K. Eppinnett, W.L. Hovell, R. Gilliland, GaussView V3.0, Semichem Inc.: Shawnee Mission, KS, 2003.