Listar Departament: Química Física i Analítica por título
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QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
American Chemical Society (2019)The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ... -
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations
Wiley (2020-12-18)QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to combine ... -
Quantification of Melamine in Drinking Water and Wastewater by Micellar Liquid Chromatography
AOAC International (2013)Because of the large potential health impact caused by deliberate contamination with the synthetic chemical melamine of different products for human and animal consumption, the World Health Organization and the Food and ... -
Quantification of rifampicin and rifabutin in plasma of tuberculosis patients by micellar liquid chromatography
Elsevier (2020)A Micellar Liquid Chromatographic method is described to determine Rifampicin and Rifabutin in plasma from Tuberculosis patients. Samples were diluted in mobile phase and then directly injected, avoiding long and tedious ... -
Quantification of Tamoxifen in Pharmaceutical Formulations Using Micellar Liquid Chromatography
Japan Society for Analytical Chemistry (2014)This paper describes a micellar liquid chromatographic method used to analyze tamoxifen (TAMO) in pharmaceutical formulations, while focusing in its interesting features. Solid samples were solved in a micellar solution, ... -
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
Taylor & Francis (2015)We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ... -
Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
American Institute of Physics (AIP Publishing LLC) (2013)First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** ... -
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc
American Chemical Society (2010)The enzyme O-glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) is responsible for the removal of N-acetylglucosamine moieties from 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues of serine/threonine ... -
Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres
American Chemical Society (2012)An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction ... -
Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones
Royal Society of Chemistry (2017)Cysteine proteases are the most abundant proteases in parasitic protozoa and they are essential enzymes to the life cycle of several of them, thus becoming attractive therapeutic targets for the development of new ... -
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 ...