Moraca F - Search Results

1

The β20-β21 of gp120 is a regulatory switch for HIV-1 Env conformational transitions.

Herschhorn A, Gu C, Moraca F, Ma X, Farrell M, Smith AB 3rd, Pancera M, Kwong PD, Schön A, Freire E, Abrams C, Blanchard SC, Mothes W, Sodroski JG. Herschhorn A, et al. Among authors: moraca f. Nat Commun. 2017 Oct 19;8(1):1049. doi: 10.1038/s41467-017-01119-w. Nat Commun. 2017. PMID: 29051495 Free PMC article.

2

Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics.

Moraca F, Acharya K, Melillo B, Smith AB 3rd, Chaiken I, Abrams CF. Moraca F, et al. J Chem Inf Model. 2016 Oct 24;56(10):2069-2079. doi: 10.1021/acs.jcim.6b00393. Epub 2016 Sep 26. J Chem Inf Model. 2016. PMID: 27602436 Free PMC article.

3

Publisher Correction: The β20-β21 of gp120 is a regulatory switch for HIV-1 Env conformational transitions.

Herschhorn A, Gu C, Moraca F, Ma X, Farrell M, Smith AB 3rd, Pancera M, Kwong PD, Schön A, Freire E, Abrams C, Blanchard SC, Mothes W, Sodroski JG. Herschhorn A, et al. Among authors: moraca f. Nat Commun. 2018 Jan 8;9(1):158. doi: 10.1038/s41467-017-02463-7. Nat Commun. 2018. PMID: 29311557 Free PMC article.

4

Recognition of HIV-inactivating peptide triazoles by the recombinant soluble Env trimer, BG505 SOSIP.664.

Acharya K, Rashad AA, Moraca F, Klasse PJ, Moore JP, Abrams C, Chaiken I. Acharya K, et al. Among authors: moraca f. Proteins. 2017 May;85(5):843-851. doi: 10.1002/prot.25238. Epub 2017 Mar 11. Proteins. 2017. PMID: 28056499 Free PMC article.

5

Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV-1 gp120.

Moraca F, Rinaldo D, Smith AB 3rd, Abrams CF. Moraca F, et al. ChemMedChem. 2018 Mar 20;13(6):627-633. doi: 10.1002/cmdc.201700728. Epub 2018 Feb 9. ChemMedChem. 2018. PMID: 29337418 Free PMC article.

6

Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.

Fritschi CJ, Liang S, Mohammadi M, Anang S, Moraca F, Chen J, Madani N, Sodroski JG, Abrams CF, Hendrickson WA, Smith AB 3rd. Fritschi CJ, et al. Among authors: moraca f. ACS Med Chem Lett. 2021 Oct 29;12(11):1824-1831. doi: 10.1021/acsmedchemlett.1c00437. eCollection 2021 Nov 11. ACS Med Chem Lett. 2021. PMID: 34795873 Free PMC article.

7

Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's).

Moraca F, Negri A, de Oliveira C, Abel R. Moraca F, et al. J Chem Inf Model. 2019 Jun 24;59(6):2729-2740. doi: 10.1021/acs.jcim.9b00106. Epub 2019 Jun 12. J Chem Inf Model. 2019. PMID: 31144815

8

Inhibition of Leishmania infantum trypanothione reductase by azole-based compounds: a comparative analysis with its physiological substrate by X-ray crystallography.

Baiocco P, Poce G, Alfonso S, Cocozza M, Porretta GC, Colotti G, Biava M, Moraca F, Botta M, Yardley V, Fiorillo A, Lantella A, Malatesta F, Ilari A. Baiocco P, et al. Among authors: moraca f. ChemMedChem. 2013 Jul;8(7):1175-83. doi: 10.1002/cmdc.201300176. Epub 2013 Jun 3. ChemMedChem. 2013. PMID: 23733388

9

In Vitro and In Vivo Inhibition of the Mycobacterium tuberculosis Phosphopantetheinyl Transferase PptT by Amidinoureas.

Ottavi S, Scarry SM, Mosior J, Ling Y, Roberts J, Singh A, Zhang D, Goullieux L, Roubert C, Bacqué E, Lagiakos HR, Vendome J, Moraca F, Li K, Perkowski AJ, Ramesh R, Bowler MM, Tracy W, Feher VA, Sacchettini JC, Gold BS, Nathan CF, Aubé J. Ottavi S, et al. Among authors: moraca f. J Med Chem. 2022 Feb 10;65(3):1996-2022. doi: 10.1021/acs.jmedchem.1c01565. Epub 2022 Jan 19. J Med Chem. 2022. PMID: 35044775 Free PMC article.

10

Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation.

Zara L, Moraca F, Van Muijlwijk-Koezen JE, Zarzycka B, Abel R, de Esch IJP. Zara L, et al. Among authors: moraca f. ACS Med Chem Lett. 2022 May 23;13(6):904-910. doi: 10.1021/acsmedchemlett.1c00690. eCollection 2022 Jun 9. ACS Med Chem Lett. 2022. PMID: 35707144 Free PMC article.

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