Detalhe da pesquisa
1.
Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1- and 1,2-ethenediol: A theoretical survey.
J Comput Chem
; 45(3): 140-149, 2024 Jan 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37698484
2.
Unveiling the tyrosinase inhibitory potential of phenolics from Centaurium spicatum: Bridging in silico and in vitro perspectives.
Bioorg Chem
; 147: 107397, 2024 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-38691905
3.
Deciphering the Molecular Mechanisms of Reactive Metabolite Formation in the Mechanism-Based Inactivation of Cytochrome p450 1B1 by 8-Methoxypsoralen and Assessing the Driving Effect of phe268.
Molecules
; 29(7)2024 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38611713
4.
Mechanistic aspects of reactive metabolite formation in clomethiazole catalyzed biotransformation by cytochrome P450 enzymes.
Org Biomol Chem
; 21(35): 7158-7172, 2023 09 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37609887
5.
Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?
Phys Chem Chem Phys
; 24(35): 20624-20637, 2022 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36043513
6.
Water biocatalytic effect attenuates cytochrome P450-mediated carcinogenicity of diethylnitrosamine: A computational insight.
Org Biomol Chem
; 19(41): 9031-9042, 2021 10 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34613323
7.
Perturbating Intramolecular Hydrogen Bonds through Substituent Effects or Non-Covalent Interactions.
Molecules
; 26(12)2021 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34200912
8.
The quasi-irreversible inactivation of cytochrome P450 enzymes by paroxetine: a computational approach.
Org Biomol Chem
; 18(17): 3334-3345, 2020 05 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32301459
9.
Combined Experimental and Theoretical Survey of the Gas-Phase Reactions of Serine-Ca2+ Adducts.
J Phys Chem A
; 123(29): 6241-6250, 2019 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31268328
10.
Reduction of C[double bond, length as m-dash]O functional groups through H addition reactions: a comparative study between H2CO + H, CH3CH2CHO + H and CH3OCHO + H under interstellar conditions.
Phys Chem Chem Phys
; 20(30): 19971-19978, 2018 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30022184
11.
Interactions of Dimethyltin(IV) with Uracil As Studied in the Gas Phase.
J Phys Chem A
; 122(4): 992-1003, 2018 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29293002
12.
A Computational Study of the Reactivity of 3,5-(Oxo/Thioxo) Derivatives of 2,7-Dimethyl-1,2,4-Triazepines. Keto-Enol Tautomerization and Potential for Hydrogen Storage.
J Phys Chem A
; 122(11): 3076-3086, 2018 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29485881
13.
Computational Study of the Structure and Degradation Products of Alloxydim Herbicide.
J Phys Chem A
; 122(15): 3909-3918, 2018 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29569921
14.
Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines.
J Phys Chem A
; 120(27): 4845-52, 2016 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26812068
15.
Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective.
J Comput Chem
; 36(28): 2135-45, 2015 Oct 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-26285048
16.
Why Is the Spontaneous Deprotonation of [Cu(uracil)2](2+) Complexes Accompanied by Enolization of the System?
Chemphyschem
; 16(11): 2375-82, 2015 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-26097145
17.
Spontaneous H2 loss through the interaction of squaric acid derivatives and BeH2.
Chemistry
; 20(18): 5309-16, 2014 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-24665080
18.
Gas-phase interactions between lead(II) ions and cytosine: tandem mass spectrometry and infrared multiple-photon dissociation spectroscopy study.
Chemphyschem
; 15(14): 2959-71, 2014 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-25044836
19.
On the structures, lifetimes, and infrared spectra of alkylmercury hydrides.
Chemphyschem
; 15(3): 530-41, 2014 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-24442930
20.
Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges.
J Comput Chem
; 34(29): 2537-47, 2013 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24037744