Jorgensen WL - Search Results

1

Picomolar inhibitors of HIV reverse transcriptase featuring bicyclic replacement of a cyanovinylphenyl group.

Lee WG, Gallardo-Macias R, Frey KM, Spasov KA, Bollini M, Anderson KS, Jorgensen WL. Lee WG, et al. Among authors: jorgensen wl. J Am Chem Soc. 2013 Nov 6;135(44):16705-13. doi: 10.1021/ja408917n. Epub 2013 Oct 24. J Am Chem Soc. 2013. PMID: 24151856 Free PMC article.

2

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

3

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

4

Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations.

Rizzo RC, Udier-Blagović M, Wang DP, Watkins EK, Kroeger Smith MB, Smith RH Jr, Tirado-Rives J, Jorgensen WL. Rizzo RC, et al. Among authors: jorgensen wl. J Med Chem. 2002 Jul 4;45(14):2970-87. doi: 10.1021/jm010580q. J Med Chem. 2002. PMID: 12086483

5

Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations.

Repasky MP, Guimarães CR, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Repasky MP, et al. Among authors: jorgensen wl. J Am Chem Soc. 2003 Jun 4;125(22):6663-72. doi: 10.1021/ja021423z. J Am Chem Soc. 2003. PMID: 12769575

6

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

Guimarães CR, Repasky MP, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Guimarães CR, et al. Among authors: jorgensen wl. J Am Chem Soc. 2003 Jun 11;125(23):6892-9. doi: 10.1021/ja021424r. J Am Chem Soc. 2003. PMID: 12783541

7

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

8

Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase.

Udier-Blagović M, Watkins EK, Tirado-Rives J, Jorgensen WL. Udier-Blagović M, et al. Among authors: jorgensen wl. Bioorg Med Chem Lett. 2003 Oct 6;13(19):3337-40. doi: 10.1016/s0960-894x(03)00681-4. Bioorg Med Chem Lett. 2003. PMID: 12951121

9

Polypeptide folding using Monte Carlo sampling, concerted rotation, and continuum solvation.

Ulmschneider JP, Jorgensen WL. Ulmschneider JP, et al. Among authors: jorgensen wl. J Am Chem Soc. 2004 Feb 18;126(6):1849-57. doi: 10.1021/ja0378862. J Am Chem Soc. 2004. PMID: 14871118

10

Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues.

Udier-Blagović M, Tirado-Rives J, Jorgensen WL. Udier-Blagović M, et al. Among authors: jorgensen wl. J Med Chem. 2004 Apr 22;47(9):2389-92. doi: 10.1021/jm0303507. J Med Chem. 2004. PMID: 15084137

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