Listar Departament: Química Física i Analítica por título
-
Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant
American Chemical Society (2016)M.HhaI is a DNA methyltransferase from Haemophilus hemolyticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to the C5 position of a cytosine. This enzyme is a paradigmatic model for C5 ... -
Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation
Royal Society of Chemistry (2020)Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes hasattracted remarkable interest from scientists around the world. In such processes, due to its electronicproperties, ... -
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
National Academy of Sciences (2013)Protein dynamics have controversially been proposed to be at the heart of enzyme catalysis, but identification and analysis of dynamical effects in enzyme-catalyzed reactions have proved very challenging. Here, we tackle ... -
Unsymmetrically Substituted Mo3S44+ Clusters Bearing Diphosphane Ligands
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-03)A unique series of unsymmetrically substituted [Mo3S4(dmpe)3Cl3–x(dca)x]PF6 (x = 0–3) clusters that feature mixed Cl/dca terminal ligands, prepared by thermal reaction of [Mo3S4(dmpe)3Cl3]PF6 ([1]PF6) [dmpe = 1,2-bis(dim ... -
Untargeted metabolomics unravels distinct gut microbial metabolites derived from plant-based and animal-origin proteins using in vitro modeling Author links open overlay panel
Elsevier Ltd (2024-11-01)The popularity of plant-based meat alternatives (PBMAs) has sparked a contentious debate about their influence on intestinal homeostasis compared to traditional animal-based meats. This study aims to explore the changes ... -
Unvealing the role of β-Ag2MoO4 microcrystals to the improvement of antibacterial activity
Elsevier (2020)Crystal morphology with different surfaces is important for improving the antibacterial activity of materials. In this experimental and theoretical study, the antibacterial activity of β-Ag2MoO4 microcrystals against the ... -
Unveiling Antimicrobial Properties and Crystallization Induction in PLA Using α-Ag2WO4 Nanoparticles
American Chemical Society (2024-03-22)In this study, α-Ag2WO4 nanoparticles were synthesized and then immobilized within the poly(lactic acid) (PLA) matrix at varying concentrations (0.5, 1.0, and 3.0%). X-ray diffraction revealed the successful incorporation ... -
Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight
Elsevier (2021-06-03)Alloying metals that are not miscible at the solid bulk phase attracted great interest in the scientific community due to their distinctive electronic, optical, catalytic, and magnetic properties compared to pure metals. ... -
Unveiling the efficiency of microwave-assisted hydrothermal treatment for the preparation of SrTiO3 mesocrystals
Royal Society of Chemistry (2019-09-16)Material processing has become essential for the proper control, tuning and consequent application of the properties of micro/nanoparticles. In this case, we report herein the capability of the microwaveassisted hydrothermal ... -
Updating the list of known opioids through identification and characterization of the new opioid derivative 3,4-dichloro-N- (2-(diethylamino)cyclohexyl)-N- methylbenzamide (U-49900)
Springer Nature (2017)New psychoactive substances have been rapidly growing in popularity in the drug market as non-illegal drugs. In the last few years, an increment has been reported on the use of synthetic alternatives to heroin, the synthetic ... -
Use of a cubane-type Mo3 CoS4 molecular cluster as paramagnetic unit in the synthesis of hybrid charge-transfer salts
Elsevier (2010)Selective substitution of the chlorine atom coordinated to cobalt in the paramagnetic Mo<sub>3</sub>(CoCl)S<sub>4</sub>(dmpe)<sub>3</sub>Cl<sub>3</sub> (dmpe = 1,2-bis(dimethylphosphanyl) ethane) complex with a S = 1/2 ... -
Use of illicit drugs, alcohol and tobacco in Spain and Portugal during the COVID-19 crisis in 2020 as measured by wastewater-based epidemiology
ELSEVIER (2022)The COVID-19 pandemic spread rapidly worldwide in the year 2020, which was initially restrained by drastic mobility restrictions. In this work, we investigated the use of illicit drugs (amphetamine, methamphetamine, ecstasy, ... -
Use of ion mobility-high resolution mass spectrometry in metabolomics studies to provide near MS/MS quality data in a single injection
John Wiley and Sons (2021-03-10)The use of ion mobility separations (IMSs) in metabolomics approaches has started to be deeply explored in the last years. In this work, the use of liquid chromatography (LC) coupled to IMS-quadrupole time-of-flight mass ... -
Use of micellar liquid chromatography for rapid monitoring of fungicides post harvest applied to citrus wastewater
Elsevier (2016)A method based on micellar liquid chromatography has been developed to simultaneously monitor four pesticides largely post-harvest applied to citrus: thiabendazole, pyrimethanil, o-phenylphenol and imazalil. Water samples ... -
Use of micellar liquid chromatography to analyze darunavir, ritonavir, emtricitabine, and tenofovir in plasma
Wiley (2014-09)Danuravir, ritonavir, emtricitabine, and tenofovir are together prescribed against AIDS as a highly active antiretroviral therapy regimen. Micellar liquid chromatography has been applied to determine these four antiretroviral ... -
Use of micellar liquid chromatography to analyze oxolinic acid, flumequine, marbofloxacin and enrofloxacin in honey and validation according to the 2002/657/EC decision
Elsevier (2016-07)A micellar liquid chromatographic method was developed for the analysis of oxolinic acid, flumequine, marbofloxacin and enrofloxacin in honey. These quinolines are unethically used in beekeeping, and a zero-tolerance policy ... -
Use of Micellar Liquid Chromatography to Determine Mebendazole in Dairy Products and Breeding Waste from Bovine Animals
MDPI (2020-02-14)Mebendazole is an anthelmintic drug used in cattle production. However, residues may occur in produced food and in excretions, jeopardizing population health. A method based on micellar liquid chromatography (MLC) was ... -
Use of micellar mobile phases for the chromatographic determination of melamine in dietetic supplements
Royal Society of Chemistry (2012-01)Melamine is a nitrogen-rich industrial chemical which is occasionally used to increase the apparent protein content of different products destined for human and animal consumption. In this work, a liquid chromatographic ... -
Use of quadrupole time-of-flight mass spectrometry to determine proposed structures of transformation products of the herbicide bromacil after water chlorination
John Wiley (2011)The herbicide bromacil has been extensively used in the Spanish Mediterranean region, and although plant protection products containing bromacil have been withdrawn by the European Union, this compound is still frequently ... -
Use of ultra-high-pressure liquid chromatography–quadrupole time-of-flight MS to discover the presence of pesticide metabolites in food samples
Wiley (2009)In this paper we illustrate the use of two different methodologies to investigate the presence of pesticide metabolites in parent pesticide-positive food samples, using ultra-high-pressure liquid chromatography coupled to ...