Ivetac A - Search Results

1

A molecular dynamics ensemble-based approach for the mapping of druggable binding sites.

Ivetac A, McCammon JA. Ivetac A, et al. Methods Mol Biol. 2012;819:3-12. doi: 10.1007/978-1-61779-465-0_1. Methods Mol Biol. 2012. PMID: 22183526

2

Elucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulations.

Ivetac A, McCammon JA. Ivetac A, et al. J Mol Biol. 2009 May 8;388(3):644-58. doi: 10.1016/j.jmb.2009.03.037. Epub 2009 Mar 24. J Mol Biol. 2009. PMID: 19324058 Free PMC article.

3

Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach.

Ivetac A, McCammon JA. Ivetac A, et al. Chem Biol Drug Des. 2010 Sep 1;76(3):201-17. doi: 10.1111/j.1747-0285.2010.01012.x. Epub 2010 Jul 5. Chem Biol Drug Des. 2010. PMID: 20626410 Free PMC article.

4

Predictive power of molecular dynamics receptor structures in virtual screening.

Nichols SE, Baron R, Ivetac A, McCammon JA. Nichols SE, et al. Among authors: ivetac a. J Chem Inf Model. 2011 Jun 27;51(6):1439-46. doi: 10.1021/ci200117n. Epub 2011 May 12. J Chem Inf Model. 2011. PMID: 21534609 Free PMC article.

5

Molecular recognition in the case of flexible targets.

Ivetac A, McCammon JA. Ivetac A, et al. Curr Pharm Des. 2011;17(17):1663-71. doi: 10.2174/138161211796355056. Curr Pharm Des. 2011. PMID: 21619526 Free PMC article.

6

Discovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles.

Ivetac A, Swift SE, Boyer PL, Diaz A, Naughton J, Young JA, Hughes SH, McCammon JA. Ivetac A, et al. Chem Biol Drug Des. 2014 May;83(5):521-31. doi: 10.1111/cbdd.12277. Epub 2014 Mar 24. Chem Biol Drug Des. 2014. PMID: 24405985 Free PMC article.

7

Characterization of a clinical polymer-drug conjugate using multiscale modeling.

Peng LX, Ivetac A, Chaudhari AS, Van S, Zhao G, Yu L, Howell SB, McCammon JA, Gough DA. Peng LX, et al. Among authors: ivetac a. Biopolymers. 2010 Nov;93(11):936-51. doi: 10.1002/bip.21474. Biopolymers. 2010. PMID: 20564048 Free PMC article.

8

Simulations of biased agonists in the β(2) adrenergic receptor with accelerated molecular dynamics.

Tikhonova IG, Selvam B, Ivetac A, Wereszczynski J, McCammon JA. Tikhonova IG, et al. Among authors: ivetac a. Biochemistry. 2013 Aug 20;52(33):5593-603. doi: 10.1021/bi400499n. Epub 2013 Aug 7. Biochemistry. 2013. PMID: 23879802 Free PMC article.

9

Molecular dynamics simulations and membrane protein structure quality.

Ivetac A, Sansom MS. Ivetac A, et al. Eur Biophys J. 2008 Apr;37(4):403-9. doi: 10.1007/s00249-007-0225-4. Epub 2007 Oct 25. Eur Biophys J. 2008. PMID: 17960373

10

Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp³ character and an exquisite selectivity profile.

Bigi-Botterill SV, Ivetac A, Bradshaw EL, Cole D, Dougan DR, Ermolieff J, Halkowycz P, Johnson B, McBride C, Pickens J, Sabat M, Swann S. Bigi-Botterill SV, et al. Among authors: ivetac a. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127405. doi: 10.1016/j.bmcl.2020.127405. Epub 2020 Jul 12. Bioorg Med Chem Lett. 2020. PMID: 32738982 Free article.

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