Jáuregui-Haza U - Search Results

1

Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study.

Hernández-Valdés D, Rodríguez-Riera Z, Díaz-García A, Benoist E, Jáuregui-Haza U. Hernández-Valdés D, et al. J Mol Model. 2016 Aug;22(8):179. doi: 10.1007/s00894-016-3043-8. Epub 2016 Jul 12. J Mol Model. 2016. PMID: 27406231

2

Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model.

Enriquez-Victorero C, Hernández-Valdés D, Montero-Alejo AL, Durimel A, Gaspard S, Jáuregui-Haza U. Enriquez-Victorero C, et al. J Mol Graph Model. 2014 Jun;51:137-48. doi: 10.1016/j.jmgm.2014.05.004. Epub 2014 May 27. J Mol Graph Model. 2014. PMID: 24907933

3

Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions.

Gamboa-Carballo JJ, Melchor-Rodríguez K, Hernández-Valdés D, Enriquez-Victorero C, Montero-Alejo AL, Gaspard S, Jáuregui-Haza UJ. Gamboa-Carballo JJ, et al. J Mol Graph Model. 2016 Apr;65:83-93. doi: 10.1016/j.jmgm.2016.02.008. Epub 2016 Feb 23. J Mol Graph Model. 2016. PMID: 26945637

4

Insight into the structure and stability of Tc and Re DMSA complexes: A computational study.

Hernández-Valdés D, Blanco-González A, García-Fleitas A, Rodríguez-Riera Z, Meola G, Alberto R, Jáuregui-Haza U. Hernández-Valdés D, et al. J Mol Graph Model. 2017 Jan;71:167-175. doi: 10.1016/j.jmgm.2016.11.014. Epub 2016 Nov 27. J Mol Graph Model. 2017. PMID: 27923180

5

Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers.

Gamboa-Carballo JJ, Rana VK, Levalois-Grützmacher J, Gaspard S, Jáuregui-Haza U. Gamboa-Carballo JJ, et al. J Mol Model. 2017 Oct 20;23(11):318. doi: 10.1007/s00894-017-3488-4. J Mol Model. 2017. PMID: 29058088

6

Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study.

Gálvez-Rodríguez A, Ferino-Pérez A, Rodríguez-Riera Z, Rodeiro Guerra I, Řeha D, Minofar B, Jáuregui-Haza UJ. Gálvez-Rodríguez A, et al. Among authors: jauregui haza uj. J Mol Model. 2022 Aug 20;28(9):266. doi: 10.1007/s00894-022-05260-2. J Mol Model. 2022. PMID: 35987945

7

In silico evaluation of new mangiferin-based Positron Emission Tomography radiopharmaceuticals through the inhibition of metalloproteinase-9.

Gálvez-Rodríguez A, Ferino-Pérez A, Rodríguez-Riera Z, Guerra IR, Jáuregui-Haza UJ. Gálvez-Rodríguez A, et al. Among authors: jauregui haza uj. J Mol Graph Model. 2023 Nov;124:108569. doi: 10.1016/j.jmgm.2023.108569. Epub 2023 Jul 20. J Mol Graph Model. 2023. PMID: 37487370

8

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model.

Gamboa-Carballo JJ, Ferino-Pérez A, Rana VK, Levalois-Grützmacher J, Gaspard S, Montero-Cabrera LA, Jáuregui-Haza UJ. Gamboa-Carballo JJ, et al. Among authors: jauregui haza uj. J Chem Inf Model. 2020 Apr 27;60(4):2115-2125. doi: 10.1021/acs.jcim.9b01064. Epub 2020 Mar 16. J Chem Inf Model. 2020. PMID: 32105472

9

Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study.

Ferino-Pérez A, Portorreal Q, Gamboa-Carballo JJ, Minofar B, Gaspard S, Jaúregui-Haza UJ. Ferino-Pérez A, et al. Among authors: jauregui haza uj. J Mol Model. 2023 Jun 2;29(6):196. doi: 10.1007/s00894-023-05600-w. J Mol Model. 2023. PMID: 37266689

10

Theoretical study on the interactions between chlordecone hydrate and acidic surface groups of activated carbon under basic pH conditions.

Melchor-Rodríguez K, Gamboa-Carballo JJ, Ferino-Pérez A, Passé-Coutrin N, Gaspard S, Jáuregui-Haza UJ. Melchor-Rodríguez K, et al. J Mol Graph Model. 2018 May;81:146-154. doi: 10.1016/j.jmgm.2018.02.012. Epub 2018 Mar 9. J Mol Graph Model. 2018. PMID: 29554491

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