Listar QFA_Articles por título
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Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
American Chemical Society (2021-07-02)Δ1-Dehydrogenation of 3-ketosteroids catalyzed by flavin adenine dinucleotide (FAD)-dependent 3-ketosteroid dehydrogenases (Δ1-KSTD) is a crucial step in steroid degradation and synthesis of several steroid drugs. The ... -
Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
ACS (2011-05)O-Glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) hydrolyzes O-linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post-translationally modified serine/threonine residues of ... -
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
American Chemical Society (2015)The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ... -
"Eppur si muove" (yet it moves)
National Academy of Sciences (2011-09-13)In the 17th century, the problem of the relative movement of the Earth with respect to the sun was an issue of central importance, and in fact, the man who has been considered responsible for the birth of modern science ... -
Evaluation of biogenic amines in fish sauce by derivatization with 3,5-dinitrobenzoyl chloride and micellar liquid chromatography
Elsevier (2013-02)A simple, selective and sensitive method to quantify the biogenic amines cadaverine, 2-phenylethylamine, histamine and spermidine has been developed. The analytes were derivatized with 3,5-dinitrobenzoyl chloride and ... -
Evaluation of direct sample injection as a fast, no-sample handling, approach for the LC-MS/MS monitoring of pharmaceuticals in different water matrices
Elsevier (2023)The determination of drug residues in water, particularly in environmental water, is a hot topic due to the usual presence of these emerging contaminants in the aquatic environment and their potential negative impact ... -
Evaluation of Uncertainties Associated with the Determination of Community Drug Use through the Measurement of Sewage Drug Biomarkers
American Chemical Society (2013)The aim of this study was to integrally address the uncertainty associated with all the steps used to estimate community drug consumption through the chemical analysis of sewage biomarkers of illicit drugs. Uncertainty has ... -
Evidence for the formation of metallic In after laser irradiation of InP
AIP Publishing (2019-07-12)Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we ... -
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
Springer Berlin Heidelberg (2019)Quantum mechanical (QM) semiempirical methods (SMs), combined with molecular mechanics (MM) force fields, are extensively used in theoretical studies of enzymatic reactions. Despite being several orders of magnitude faster ... -
Exciton storage in type-ll quantum dots using the optical Aharonov-Bohm effect
AIP Publishing (2014-05-12)We investigate the bright-to-dark exciton conversion efficiency in type-II quantum dots subject to a perpendicular magnetic field. To this end, we take the exciton storage protocol recently proposed by Simonin and ... -
Excitonic Resonance in Semiconductor–Metal Nanohybrids
ACS (2011-07)We use a configuration interaction approach within the envelope function approximation to study the nature of the excitonic resonance in nanohybrids, composite nanoparticles (NPs) combining a semiconducting and a metallic ... -
Excitons in core-only, core-shell and core-crown CdSe nanoplatelets: Interplay between in-plane electron-hole correlation, spatial confinement, and dielectric confinement
American Physical Society (2017)Using semianalytical models we calculate the energy, effective Bohr radius, and radiative lifetime of neutral excitons confined in CdSe colloidal nanoplatelets (NPLs). The excitonic properties are largely governed by ... -
Excitons in metal halide perovskite nanoplatelets: an effective mass description of polaronic, dielectric and quantum confinement effects
Royal Society of Chemistry (2023)A theoretical model for excitons confined in metal halide perovskite nanoplatelets is presented. The model accounts for quantum confinement, dielectric confinement, short and long range polaron interactions by means of ... -
Excitons, Biexcitons, and Trions in CdSe Nanorods
American Chemical Society (2009)We calculate the recombination energies and probabilities of neutral excitons (X), singly charged excitons (X±), and biexcitons (XX) in CdSe quantum dots of variable length. For spherical dots the relative position of the ... -
Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase
American Chemical Society (2018)Thymidylate synthase (TSase), an enzyme responsible for the de novo biosynthesis of 2′-deoxythymidine 5′-monophosphate (thymidylate, dTMP) necessary for DNA synthesis, has been a drug target for decades. TSase is a highly ... -
Experimental and theoretical approach of nanocrystalline TiO2 with antifungal activity
Elsevier (2013-07-09)Using a solvothermal method for this research we synthesized nanocrystalline titanium dioxide (nc-TiO2) anatase particles with a mean diameter of 5.4 nm and evaluated their potential antifungal effect against planktonic ... -
Experimental and Theoretical Correlation of Modulated Architectures of β-Ag2MoO4 Microcrystals: Effect of Different Synthesis Routes on the Morphology, Optical, Colorimetric, and Photocatalytic Properties
Springer (2022-11-27)In this paper, the effect of different synthesis methods, such as controlled precipitation (CP), sonochemical, hot solution ion injection with fast cooling, and conventional hydrothermal in obtaining beta-disilver molybdate ... -
Experimental and theoretical investigation of ThGeO4 at high pressure
American Physical Society (2009)We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ... -
Experimental and Theoretical Study of Bi2O2Se Under Compression
American Chemical Society (2018-04)We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between ... -
Experimental and theoretical study of SbPO4 under compression
American Chemical Society (2019-12-26)SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked ...