Browsing QFA_Articles by Title
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Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes
Wiley (2020-02-11)In this work a computational study of the mechanism of inhibition of cruzain, rhodesain, and cathepsin L cysteine proteases by the dipeptidyl nitroalkene Cbz‐Phe‐Ala‐CH=CH‐NO2 has been carried out by means of molecular ... -
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64
American Chemical Society (2014-05)Because of the increasing resistance of malaria parasites to antimalarial drugs, the lack of highly effective vaccines, and an inadequate control of mosquito vectors, the problem is growing, especially in the developing ... -
Quinolones control in milk and eggs samples by liquid chromatography using a surfactant-mediated mobile phase
Springer-Verlag (2011)Four quinolones (danofloxacin, difloxacin, flumequine and marbofloxacin) were determined in milk and egg samples by a simplified high-performance liquid chromatographic procedure using a micellar mobile phase. No extraction ... -
Radioluminescence properties of decaoctahedral BaZrO3
Elsevier (2011)Radioluminescence (RL) emissions were obtained for the BaZrO3 self-assembled nanocrystals under decaoctahedral shape, if produced via microwave-assisted hydrothermal method. Trapped F centers created within the band gap ... -
Rapid and sensitive determination of nicotine in formulations and biological fluid using micellar liquid chromatography with electrochemical detection
Elsevier (2010)Nicotine can be determined in pharmaceuticals and biological fluids by micellar liquid chromatography (MLC) using a C18 column, a mobile phase containing sodium dodecyl sulphate 0.15M-6% (v/v) pentanol-NaH<sub>2</sub>PO< ... -
Rapid non-target screening of organic pollutants in water by ultraperformance liquid chromatography coupled to time-of-light mass spectrometry
Elsevier (2008)We show the potential of ultra-performance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) for screening of non-target organic pollutants in water samples. The great accuracy and the ... -
Rational Design of W-Doped Ag3PO4 as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation
ACS Publications (2020-09-11)Bacterial and organic pollutants are major problems with potential adverse impacts on human health and the environment. A promising strategy to alleviate these impacts consists in designing innovative photocatalysts with ... -
Raw milk composition and sanitary quality after summer in semi-arid region
Schlütersche Verlagsgesellschaft (2021)The purpose of the present study was to evaluate physicochemical characteristics, milk coagulation properties and microbiological contents afterward the hot season to understand the impacts on raw milk quality. Fifty milk ... -
Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects
American Chemical Society (2017-12)The Michael addition of nitromethane to cinnamaldehyde has been computationally studied in the absence of a catalyst and the presence of a biotinylated secondary amine by a combined computational and experimental approach. ... -
Reactions of M3Te74+ (M = Mo, W) clusters with electrophilic reagents: Chalcogen exchange in the Te2 ligand and the first complexes of (TeS)2−
Elsevier (2009)Reactions of triangular telluride-bridged Mo and W clusters [M<sub>3</sub>(μ<sub>3</sub>-Te)(μ<sub>2</sub>-Te<sub>2</sub>)<sub>3</sub>(dtp)<sub>3</sub>]<sup>+</sup> (M = Mo, W; dtp = (EtO)<sub>2</sub>PS<sub>2</sub>) with ... -
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host
Wiley (2018-09-17)There has been growing interest in performing organocatalysis within a supramolecular system as a means of controlling reaction reactivity and stereoselectivity. Here, a protein is used as a host for iminium catalysis. A ... -
Recent advances on ionic liquid uses in separation techniques
Elsevier (2017-09)The molten organic salts with melting point below 100 °C, commonly called ionic liquids (ILs) have found numerous uses in separation sciences due to their exceptional properties as non molecular solvents, namely, a negligible ... -
Recent Advances on Ionic Liquid Uses in Separation Techniques
MDPI (2022-04)Ionic liquids (ILs) are non-molecular solvents; specifically, molten salts with low melting points, often below 100 °C and even below room temperature, thus allowing these solvents to remain liquid [1,2,3]. Chemically, ... -
Relationship between Crystal Shape, Photoluminescence, and Local Structure in SrTiO3 Synthesized by Microwave-Assisted Hydrothermal Method
Hindawi Publishing Corporation (2012)This paper describes the effect of using different titanium precursors on the synthesis and physical properties of SrTiO3 powders obtained by microwave-assisted hydrothermal method. X-ray diffraction measurements, X-ray ... -
Retention mechanisms in micellar liquid chromatography
Elsevier (2009)Micellar liquid chromatography (MLC) is a reversed-phase liquid chromatographic (RPLC) mode with mobile phases containing a surfactant (ionic or non-ionic) above its critical micellar concentration (CMC). In these conditions, ... -
Retrospective LC-QTOF-MS analysis searching for pharmaceutical metabolites in urban wastewater
WILEY-VCH Verlag GmbH & Co (2011-12)The presence of pharmaceuticals in the environment is a matter of major concern because of their wide consumption and their potential negative effect on the water quality and living organisms. After human and/or veterinary ... -
Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level
Nature Research (2018)Mechanism-based glycoside hydrolase inhibitors are carbohydrate analogs that mimic the natural substrate’s structure. Their covalent bond formation with the glycoside hydrolase makes these compounds excellent tools for ... -
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
Royal Society of Chemistry (2020-06-25)SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM methods. The ... -
Revealing the Nature of Defects in α-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study
American Chemical Society (2021)Electron–matter coupling is a fascinating way to tune and modify the properties of materials. In this work, we present a study on the formation and nature of vacancy-like defects in α-Ag2WO4 samples synthesized in a water ... -
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3
Wiley (2017-05)The design of new biocatalysts is a goal in biotechnology to improve the rate, selectivity and environmental impact of industrial chemical processes. In this regard, the use of computational techniques has provided valuable ...