Decomposing the energetic impact of drug-resistant mutations: The example of HIV-1 protease-DRV binding

Methods in Molecular Biology

Volumn 819, Issue , 2012, Pages 551-560

  Cai, Yufeng ^a   Schiffer, Celia ^a  

^a UNIVERSITY OF MASSACHUSETTS MEDICAL SCHOOL   (United States)

Author keywords

Darunavir; Drug resistance; Free energy calculation; Free energy components analysis; HIV 1 protease; Rationale drug design

Indexed keywords

DARUNAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; SULFONAMIDE;

ANTIVIRAL RESISTANCE; ARTICLE; CHEMISTRY; DRUG EFFECT; ENZYMOLOGY; GENETICS; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; MOLECULAR DYNAMICS; MUTATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DRUG RESISTANCE, VIRAL; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HUMANS; MOLECULAR DYNAMICS SIMULATION; MUTATION; SULFONAMIDES; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84855945964     PISSN: 10643745     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-1-61779-465-0_32     Document Type: Article

References (15)

1. Debouck, C. AIDS Research and Human Retroviruses 1992, 8, 153-164.
2. Wlodawer, A.; Erickson, J. W. Annual Review of Biochemistry 1993, 62, 543-585.
3. Wood, E.; Hogg, R. S.; Yip, B.; Moore, D.; Harrigan, P. R.; Montaner, J. S. HIV Med 2007, 8, 80-5.
4. Schinazi, R. F.; Larder, B. A.; Mellors, J. W. Internatl Antiviral News 1997, 5, 129-142.
5. King, N. M.; Melnick, L.; Prabu-Jeyabalan, M.; Nalivaika, E. A.; Yang, S. S.; Gao, Y.; Nie, X.; Zepp, C.; Heefner, D. L.; Schiffer, C. A. Protein Science 2002, 11, 418-429.
6. Prabu-Jeyabalan, M.; Nalivaika, E. A.; King, N. M.; Schiffer, C. A. Journal of Virology 2003, 77, 1306-15.
7. King, N. M.; Prabu-Jeyabalan, M.; Nalivaika, E. A.; Wigerinck, P.; de Bethune, M. P.; Schiffer, C. A. Journal of Virology 2004, 78, 12012-12021.
8. Wang, W.; Kollman, P. A. Proceedings of the National Academy of Sciences of the United States of America 2001, 98, 14937-42.
9. Huo, S.; Massova, I.; Kollman, P. A. Journal of Computational Chemistry 2002, 23, 15-27.
10. Michielin, O.; Karplus, M. Journal of Molecular Biology 2002, 324, 547-569.
11. Surleraux, D. L.; de Kock, H. A.; Verschueren, W. G.; Pille, G. M.; Maes, L. J.; Peeters, A.; Vendeville, S.; De Meyer, S.; Azijn, H.; Pauwels, R.; de Bethune, M. P.; King, N. M.; Prabu-Jeyabalan, M.; Schiffer, C. A.; Wigerinck, P. B. Journal of Medicinal Chemistry 2005, 48, 1965-73.
12. Surleraux, D. L.; Tahri, A.; Verschueren, W. G.; Pille, G. M.; de Kock, H. A.; Jonckers, T. H.; Peeters, A.; De Meyer, S.; Azijn, H.; Pauwels, R.; de Bethune, M. P.; King, N. M.; Prabu-Jeyabalan, M.; Schiffer, C. A.; Wigerinck, P. B. Journal of Medicinal Chemistry 2005, 48, 1813-22.
13. Hou, T.; Yu, R. Journal of Medicinal Chemistry 2007, 50, 1177-88.
14. Stoica, I.; Sadiq, S. K.; Coveney, P. V. Journal of the American Chemical Society 2008, 130, 2639-48.
15. Case, D. A.; Cheatham, T. E., 3rd; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M., Jr.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. Journal of Computational Chemistry 2005, 26, 1668-88.