Ventura ON - Search Results

1

Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations.

Saenz-Méndez P, Katz A, Pérez-Kempner ML, Ventura ON, Vázquez M. Saenz-Méndez P, et al. Among authors: ventura on. Proteins. 2017 Apr;85(4):720-730. doi: 10.1002/prot.25251. Epub 2017 Feb 9. Proteins. 2017. PMID: 28120429

2

Mechanism of the organocatalyzed decarboxylative Knoevenagel-Doebner reaction. A theoretical study.

Bermúdez E, Ventura ON, Saenz Méndez P. Bermúdez E, et al. Among authors: ventura on. J Phys Chem A. 2010 Dec 23;114(50):13086-92. doi: 10.1021/jp109703f. Epub 2010 Nov 24. J Phys Chem A. 2010. PMID: 21105640

3

Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates.

Bermúdez E, Ventura ON, Eriksson LA, Saenz-Méndez P. Bermúdez E, et al. Among authors: ventura on. Comput Biol Chem. 2014 Apr;49:14-22. doi: 10.1016/j.compbiolchem.2014.01.012. Epub 2014 Jan 28. Comput Biol Chem. 2014. PMID: 24530814

4

Isomerization and Fragmentation Reactions on the [C₂SH₄] Potential Energy Surface: The Metastable Thione S-Methylide Isomer.

Salta Z, Segovia ME, Katz A, Tasinato N, Barone V, Ventura ON. Salta Z, et al. Among authors: ventura on. J Org Chem. 2021 Feb 5;86(3):2941-2956. doi: 10.1021/acs.joc.0c02835. Epub 2021 Jan 27. J Org Chem. 2021. PMID: 33501826 Free PMC article.

5

Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH₂ SCH₂ ) to ethylene and acetylene. A comparison with (valence) isoelectronic O₃ , SO₂ , CH₂ OO and CH₂ SO.

Salta Z, Vega-Teijido M, Katz A, Tasinato N, Barone V, Ventura ON. Salta Z, et al. Among authors: ventura on. J Comput Chem. 2022 Aug 5;43(21):1420-1433. doi: 10.1002/jcc.26946. Epub 2022 Jun 6. J Comput Chem. 2022. PMID: 35662073

6

Correcting the Experimental Enthalpies of Formation of Some Members of the Biologically Significant Sulfenic Acids Family.

Ventura ON, Segovia M, Vega-Teijido M, Katz A, Kieninger M, Tasinato N, Salta Z. Ventura ON, et al. J Phys Chem A. 2022 Sep 15;126(36):6091-6109. doi: 10.1021/acs.jpca.2c04235. Epub 2022 Aug 31. J Phys Chem A. 2022. PMID: 36044372

7

Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms.

Salta Z, Schaefer T, Tasinato N, Kieninger M, Katz A, Herrmann H, Ventura ON. Salta Z, et al. Among authors: ventura on. J Mol Model. 2024 Jul 6;30(8):253. doi: 10.1007/s00894-024-06058-0. J Mol Model. 2024. PMID: 38970670

8

Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives.

Vega-Teijido MA, El Chamy Maluf S, Bonturi CR, Sambrano JR, Ventura ON. Vega-Teijido MA, et al. Among authors: ventura on. J Mol Model. 2014 Jun;20(6):2254. doi: 10.1007/s00894-014-2254-0. Epub 2014 Jun 1. J Mol Model. 2014. PMID: 24881000

9

Molecular structure and internal rotation in 2,3,5,6-tetrafluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations.

Belyakov AV, Kieninger M, Cachau RE, Ventura ON, Oberhammer H. Belyakov AV, et al. Among authors: ventura on. J Phys Chem A. 2005 Jan 20;109(2):394-9. doi: 10.1021/jp046975d. J Phys Chem A. 2005. PMID: 16833358

10

A new perspective in the Lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride.

Saenz P, Cachau RE, Seoane G, Kieninger M, Ventura ON. Saenz P, et al. Among authors: ventura on. J Phys Chem A. 2006 Oct 19;110(41):11734-51. doi: 10.1021/jp061359y. J Phys Chem A. 2006. PMID: 17034168

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