Jorgensen WL - Search Results

1

Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

Udier-Blagović M, Tirado-Rives J, Jorgensen WL. Udier-Blagović M, et al. Among authors: jorgensen wl. J Am Chem Soc. 2003 May 21;125(20):6016-7. doi: 10.1021/ja034308c. J Am Chem Soc. 2003. PMID: 12785806

2

Molecular dynamics simulations of the unfolding of an alpha-helical analogue of ribonuclease A S-peptide in water.

Tirado-Rives J, Jorgensen WL. Tirado-Rives J, et al. Among authors: jorgensen wl. Biochemistry. 1991 Apr 23;30(16):3864-71. doi: 10.1021/bi00230a009. Biochemistry. 1991. PMID: 2018759

3

Mechanism for the rotamase activity of FK506 binding protein from molecular dynamics simulations.

Orozco M, Tirado-Rives J, Jorgensen WL. Orozco M, et al. Among authors: jorgensen wl. Biochemistry. 1993 Nov 30;32(47):12864-74. doi: 10.1021/bi00210a040. Biochemistry. 1993. PMID: 8251509

4

Molecular dynamics simulations of the unfolding of apomyoglobin in water.

Tirado-Rives J, Jorgensen WL. Tirado-Rives J, et al. Among authors: jorgensen wl. Biochemistry. 1993 Apr 27;32(16):4175-84. doi: 10.1021/bi00067a004. Biochemistry. 1993. PMID: 8476847

5

Molecular dynamics simulations of the unfolding of barnase in water and 8 M aqueous urea.

Tirado-Rives J, Orozco M, Jorgensen WL. Tirado-Rives J, et al. Among authors: jorgensen wl. Biochemistry. 1997 Jun 17;36(24):7313-29. doi: 10.1021/bi970096i. Biochemistry. 1997. PMID: 9200680

6

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. Among authors: jorgensen wl. J Med Chem. 1998 Dec 17;41(26):5272-86. doi: 10.1021/jm9804174. J Med Chem. 1998. PMID: 9857095

7

Estimation of the binding affinities of FKBP12 inhibitors using a linear response method.

Lamb ML, Tirado-Rives J, Jorgensen WL. Lamb ML, et al. Among authors: jorgensen wl. Bioorg Med Chem. 1999 May;7(5):851-60. doi: 10.1016/s0968-0896(99)00015-2. Bioorg Med Chem. 1999. PMID: 10400338 Free article.

8

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. Among authors: jorgensen wl. Protein Eng. 2000 Jun;13(6):413-21. doi: 10.1093/protein/13.6.413. Protein Eng. 2000. PMID: 10877852

9

Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations.

Rizzo RC, Tirado-Rives J, Jorgensen WL. Rizzo RC, et al. Among authors: jorgensen wl. J Med Chem. 2001 Jan 18;44(2):145-54. doi: 10.1021/jm000255n. J Med Chem. 2001. PMID: 11170624

10

Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs.

Wang DP, Rizzo RC, Tirado-Rives J, Jorgensen WL. Wang DP, et al. Among authors: jorgensen wl. Bioorg Med Chem Lett. 2001 Nov 5;11(21):2799-802. doi: 10.1016/s0960-894x(01)00510-8. Bioorg Med Chem Lett. 2001. PMID: 11597403

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