Listar QFA_Articles por fecha de publicación
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A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
American Chemical Society (2008)O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many ... -
Photoluminescence spectroscopy of trions in quantum dots: A theoretical description
American Physical Society (2008)We present a full configuration-interaction study of the spontaneous recombination of neutral and singly charged excitons trions in semiconductor quantum dots from weak- to strong-coupling regimes. We find that the ... -
Fast determination of toxic diethylene glycol in toothpaste by ultra-performance liquid chromatography–time of flight mass spectrometry
Springer Verlag (2008)A rapid method for determining diethylene glycol (DEG) in toothpaste based on the use of ultraperformance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) has been developed. The method ... -
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Characteristic molecular properties of one-electron double quantum rings under magnetic fields
Institute of Physics (2008)The molecular states of conduction electrons in laterally coupled quantum rings are investigated theoretically. The states are shown to have a distinct magnetic field dependence, which gives rise to periodic fluctuations ... -
Characterization of the Salinisation Processes in Aquifers Using Boron Isotopes; Application to South-Eastern Spain
Springer Netherlands (2008)Use of δ11B provides a solid tool for discriminating hydrogeochemical processes in complex coastal aquifers. Its efficiency increases markedly when it is applied along with other major or minor constituents. Nevertheless, ... -
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
American Chemical Society (2008)We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab ... -
Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design
American Chemical Society (2008)Improvement of the secondary catalytic activity of promiscuous enzymes can be guided by computational protein engineering. This methodology has been applied to isochorismate pyruvate lyase (IPL) that catalyzes isochorismate ... -
Dynamic effects on reaction rates in a Michael Addition catalyzed by Chalcone Isomerase. Beyond the frozen environment approach
American Chemical Society (2008)We present a detailed microscopic study of the dynamics of the Michael addition reaction leading from 6′-deoxychalcone to the corresponding flavanone. The reaction dynamics are analyzed for both the uncatalyzed reaction ... -
Tetranuclear Lanthanide Aqua Hydroxo Complexes with Macrocyclic Ligand Cucurbit[6]uril
WILEY-VCH Verlag (2008)Tetranuclear lanthanide aqua hydroxo complexes with two structural types of core – {Ln4(μ3-OH)4(μ2-OH)4}4+ [Ln = Pr (1), Nd (2), Eu (3), Gd (4), Tb (5)] and {Ln4(μ3-OH)4(μ2-OH)2}6+ [Ln = Er (6), Yb (7)] – were prepared by ... -
Investigating the presence of pesticide transformation products in water by using liquid chromatography-mass spectrometry with different mass analyzers
John Wiley & Sons (2008)Many pesticide transformation products (TPs) can reach environmental waters as a consequence of their normally having a higher polarity than their parent pesticides. This makes the development of analytical methodology ... -
Using Grote-Hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of Methyltransferases
American Chemical Society (2008)Dynamical effects have recently received much attention in the context of the theoretical investigation of enzymatic catalysis. In this paper we use a combination of Grote−Hynes theory with quantum mechanical/molecular ... -
Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
Wiley (2008)Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naphtho-γ-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data (13C NMR chemical shifts and interatomic ... -
Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
American Chemical Society (2008-01)Pyridyl-1,3,2-dithiazolyl PyDTA (1) has been synthesized and its electronic structure has been probed by cyclic voltammetry, electron paramagnetic resonance spectroscopy, and density functional theory calculations. The ... -
Theoretical Study of Catalytic Efficiency of a Diels–Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process
Wiley (2008-01)The Diels–Alder reaction is one of the most important and versatile transformations available to organic chemists for the construction of complex natural products, therapeutics agents, and synthetic materials. Given the ... -
Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase
American Chemical Society (2008-02)Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ... -
Synthesis and Molecular and Electronic Structures of a Series of Mo3CoSe4 Cluster Complexes with Three Different Metal Electron Populations
American Chemical Society (2008-03)The synthesis, crystal structure, and magnetic properties of [Mo3(CoCO)Se4(dmpe)3Cl3] (1), [Mo3(CoCl)Se4(dmpe)3Cl3] (2), and [Mo3(CoCl)Se4(dmpe)3Cl3](TCNQ) ([2](TCNQ)) (dmpe = 1,2-bis(dimethylphosphanyl)ethane; TCNQ = ... -
Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
American Chemical Society (2008-06)Cocrystallization of 1,3,5-trifluoro-2,4,6-triiodobenzene (sym-TFTIB) with nBu4NX or Ph4PX (X = Cl−, Br−) afforded the 1:1 complex salts formulated as (sym-TFTIB)(nBu4NCl), (sym-TFTIB)(nBu4NBr), (sym-TFTIB)(Ph4PCl)(H2O)0.5 ... -
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
Wiley (2008-07)Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ... -
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
American Chemical Society (2008-07)A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of ...