Listar QFA_Articles por título
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Minimization of dynamic effects in the evolution of dihydrofolate reductase
Royal Society of Chemistry (2016)Protein isotope labeling is a powerful technique to probe functionally important motions in enzyme catalysis and can be applied to investigate the conformational dynamics of proteins. Previous investigations have indicated ... -
Mixed correlation phases in elongated quantum dots
American Physical Society (2010-09-07)It is theoretically shown, within the local spin-density-functional theory framework, that inhomogeneous confining potentials in elongated, diluted N-electron quantum dots may lead to the formation of mixed phases in which ... -
Mixed-Metal Assemblies Based on Cyanide-Bridged Cubane-Type Mo3CuS4/Mo3S4 Clusters and Molybdenum Carbonyls
American Chemical Society (2009)The substitutional lability of Mo−Cl and Cu−Cl bonds in cubane-type Mo3CuS4 and incomplete cubane-type Mo3S4 clusters is exploited in an attempt to prepare cyanide-terminated complexes, namely [Mo3S4(CuCN)(dmpe)3Cl3]PF6 ... -
Mo3Q7 (Q = S, Se) Clusters Containing Dithiolate/Diselenolate Ligands: Synthesis, Structures, and Their Use as Precursors of Magnetic Single-Component Molecular Conductors
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-05)The coordination chemistry of dithiolene and diselenolene ligands towards the all-selenium [Mo3Se7Br6]2– dianion has been investigated. Complexes (nBu4N)2[Zn(dmit)2] (dmit = 1,3-dithia-2-thioxo-4,5-dithiolate) and ... -
Modeling methods for studying post-translational and transcriptional modifying enzymes
Elsevier (2012)Biological catalysis is a complex chemical process that involves not only electronic reorganization in the substrate but also the reorganization of the catalyst. This complexity is even larger in the case of post-transcriptional ... -
Modeling the atomic-scale structure, stability, and morphological transformations in the tetragonal phase of LaVO4
Elsevier (2016)In this communication, a systematic study of the surface structure, including energy management during morphological transformations of tetragonal phase of LaVO4 , has been carried out. For this study, we combined ... -
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments
Elsevier (2021-02-15)Morphology control of multifunctional semiconductor materials is a significant topic since it directly impacts the physical and chemical properties in catalysis, photonics, energy conversion, and other applications. ... -
Modulation of retention and selectivity in oil-in-water microemulsion liquid chromatography: A review
Elsevier (2019-05)Microemulsions (MEs) are stable, isotropically clear solutions consisting of an oil and water stabilized by a surfactant and a co-surfactant. Oil-in-water microemuslion liquid chromatography (MELC) is a relatively new ... -
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies
American Chemical Society (2019-05)Integrases participate in two important steps for virus replication such as 3′-end processing of viral DNA (vDNA) and nuclear entry of host DNA (hDNA). In this work, insight into the structural changes in intasome of ... -
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
Springer (2010-06-15)Salicylate synthase from Mycobacterium tuberculosis, MbtI, initiates the biosynthesis of siderophores by converting chorismate to salicylate. Nevertheless, three more distinct activities for wild-type MbtI have been detected ... -
Molecular Mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a Twister Ribozyme
Springer (2017-02)The catalytic activity of some classes of natural RNA, named as ribozymes, has been discovered just in the past decades. In this paper, the cleavage of the RNA phosphodiester backbone has been studied in aqueous solution ... -
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
Royal Society of Chemistry (2009)Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ... -
Monitoring a large number of pesticides and transformation products in water samples from Spain and Italy
Elsevier (2017-07)Assessing the presence of pesticides in environmental waters is particularly challenging because of the huge number of substances used which may end up in the environment. Furthermore, the occurrence of pesticide transformation ... -
Monitoring disopyramide, lidocaine and quinidine by micellar liquid chromatography.
© 2011 AOAC INTERNATIONAL (2011-04)A micellar liquid chromatography (MLC) method using a C18 column was developed to determine three antiarrhythmic drugsdisopyramide, lidocaine, and quinidinethat are most usually monitored in serum samples. After the ... -
Monitoring of HAART regime antiretrovirals in serum of acquired immunodeficiency syndrome patients by micellar liquid chromatography
Royal Society of Chemistry (2012-07)A methodology based on micellar liquid chromatography to monitor five antiretroviral drugs (lamivudine, stavudine, tenofovir, zidovudine and efavirenz) was proposed. Antiretrovirals were studied in sets of three, corresponding ... -
Monitoring psychoactive substance use at six European festivals through wastewater and pooled urine analysis
Elsevier (2020-07-10)The consumption of psychoactive substances is considered a growing problem in many communities. Moreover, new psychoactive substances (NPS) designed as (legal) substitutes to traditional illicit drugs are relatively easily ... -
Monitoring strychnine and brucine in biochemical samples using direct injection micellar liquid chromatography
Royal Society of Chemistry (2013)Nux-vomica is a tropical plant that contains two ergot alkaloids i.e. strychnine and brucine which have pharmaceutical and toxic properties. In some places, for example in India, Nux-vomica is used in ayurvedic preparations ... -
Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
American Chemical Society (2021-01-12)PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal ... -
Multi-class determination of undesirables in aquaculture samples by gas chromatography/tandem mass spectrometry with atmospheric pressure chemical ionization: A novel approach for polycyclic aromatic hydrocarbons
Elsevier (2017)In this work, a method for the analysis of 24 PAHs in 19 different matrices, including fish tissues, feeds and feed ingredients, has been developed using gas chromatography coupled to triple quadrupole tandem mass ... -
Multi-particle states of semiconductor hexagonal rings: Artificial benzene
American Institute of Physics (AIP) (2012)We present a theoretical and numerical investigation of correlated multi-electron states of hexagonal semiconductor rings. Both single-particle and correlated states show localization patterns in the six corners and ...