Prediction of the Protonation State of the Active Site Aspartyl Residues in HIV-1 Protease–Inhibitor Complexes via Molecular Dynamics Simulation

Journal of the American Chemical Society

Volumn 115, Issue 10, 1993, Pages 3883-3886

  Harte, William E ^a   Beveridge, David L ^b  

^a BRISTOL MYERS SQUIBB PHARMACEUTICAL RESEARCH INSTITUTE   (United States)

^b WESLEYAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIVIRUS AGENT; MVT 101; PEPTIDE; PROTEINASE INHIBITOR; U 85548E; UNCLASSIFIED DRUG;

ARTICLE; CRYSTAL STRUCTURE; DRUG STRUCTURE; IONIZATION; MODEL; MOLECULAR DYNAMICS; PREDICTION;

EID: 0027181741     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00063a005     Document Type: Article

References (16)

1. Kohl, N.; Emini, E. A.; Schlief, W. A.; Davis, L. J.; Heimbach, J.; Dixon, R. A. F.; Scolnik, E. M.; Sigal, I. S. Proc. Natl. Acad. Sci. US.A 1988, 85, 4686–4690.
2. Swain, A. L.; Miller, M.; Green, J.; Rich, D. H.; Schneider, J.; Kent, S. B. H.; Wlodawer, A. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 8805–8809.
3. Jaskolski, M.; Tomasselli, A. G.; Sawyer, T. Κ.; Staples, D. G.; Heinrikson, R. L.; Schneider, J.; Kent, S. B. H.; Wlodawer, A. Biochemistry 1991, 30, 1600–1609.
4. Fitzgerald, P.M.D.; McKeever, B. M.; VanMiddleworth, J. F.; Springer, J. P.; Heimbach, J. C.; Leu, C.; Herbert, W. Κ.; Dixon, R. A. F.; Darke, P. L. J. Bio. Chem. 1990, 265, 14209–14219.
5. Erickson, J.; Neidhart, D. J.; VanDrie, J.; Kempf, D. J.; Wang, X. C.; Norbeck, D. W.; Plattner, J. J.; Rittenhouse, J. W.; Turon, M.; Widenburg, N.; Kohlbrenner, W. E.; Simmer, R.; Helfrich, R.; Paul, D. A.; Knigge, M. Science 1990, 249, 527–533.
6. Tomasselli, A. G.; Howe, W. J.; Sawyer, T. Κ.; Wlodawer, A.; Heinrikson, T. L. Chimicaoggi, 1991, May.
7. Harte, W. E., Jr.; Swaminathan, S.; Mansuri, M. M.; Martin, J. C.; Rosenberg, I. E.; Beveridge, D. L. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 8864–8868.
8. Swaminathan, S.; Harte, W. E., Jr.; Beveridge, D. L. J. Am. Chem. Soc. 1990, 113, 2717–2721.
9. Harte, W. E., Jr.; Swaminathan, S.; Beveridge, D. L. Proteins: Struct., Funcl., Genet. 1992, 13, 175–194.
10. Suguna, K.; Padlan, E. A.; Simth, C. W.; Carlson, W. D.; Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 7009–7013.
11. Pearl, L. H. FEBS Lett. 1987, 214, 8–12.
12. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces;, Pullman, B., Ed.; D, Reidel; Dordrecht, 1981.
13. Reddy, M. R.; Viswanadhan, V. N.; Weinstein, J. N. Proc. Natl. Acad. Sci. U.S.A. 1991, 88, 10287–10291.
14. Ferguson, D. M.; Radmer, R. J.; Kollman, P. A. J. Med. Chem. 1991, 34, 2654–2659.
15. Tropsha, A.; Hermans, J. Prot. Eng. 1992, 5, 29–33.
16. Rao, B. G.; Tilton, R. F.; Singh, U. C. J. Am. Chem. Soc. 1992, 114, 4447–4452.