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Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J Mol Biol. 1996 Dec 20;264(5):1085-100. doi: 10.1006/jmbi.1996.0698.
J Mol Biol. 1996.
PMID: 9000632
Molecular modeling studies of HIV-1 reverse transcriptase nonnucleoside inhibitors: total energy of complexation as a predictor of drug placement and activity.
Kroeger Smith MB, Rouzer CA, Taneyhill LA, Smith NA, Hughes SH, Boyer PL, Janssen PA, Moereels H, Koymans L, Arnold E, et al.
Kroeger Smith MB, et al.
Protein Sci. 1995 Oct;4(10):2203-22. doi: 10.1002/pro.5560041026.
Protein Sci. 1995.
PMID: 8535257
Free PMC article.
Item in Clipboard
Monte Carlo calculations on HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor 8-Cl TIBO: contribution of the L100I and Y181C variants to protein stability and biological activity.
Smith MB, Lamb ML, Tirado-Rives J, Jorgensen WL, Michejda CJ, Ruby SK, Smith RH Jr.
Smith MB, et al.
Protein Eng. 2000 Jun;13(6):413-21. doi: 10.1093/protein/13.6.413.
Protein Eng. 2000.
PMID: 10877852
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Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculations.
Eriksson MA, Pitera J, Kollman PA.
Eriksson MA, et al.
J Med Chem. 1999 Mar 11;42(5):868-81. doi: 10.1021/jm980277y.
J Med Chem. 1999.
PMID: 10072684
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Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method.
Smith RH Jr, Jorgensen WL, Tirado-Rives J, Lamb ML, Janssen PA, Michejda CJ, Kroeger Smith MB.
Smith RH Jr, et al.
J Med Chem. 1998 Dec 17;41(26):5272-86. doi: 10.1021/jm9804174.
J Med Chem. 1998.
PMID: 9857095
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Models which explain the inhibition of reverse transcriptase by HIV-1-specific (thio)carboxanilide derivatives.
Esnouf RM, Stuart DI, De Clercq E, Schwartz E, Balzarini J.
Esnouf RM, et al.
Biochem Biophys Res Commun. 1997 May 19;234(2):458-64. doi: 10.1006/bbrc.1997.6552.
Biochem Biophys Res Commun. 1997.
PMID: 9177293
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QSAR modeling with the electrotopological state: TIBO derivatives.
Huuskonen J.
Huuskonen J.
J Chem Inf Comput Sci. 2001 Mar-Apr;41(2):425-9. doi: 10.1021/ci0001435.
J Chem Inf Comput Sci. 2001.
PMID: 11277732
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