Research Highlights

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    • Quantum-classical dynamics of the capture of neon atoms by superfluid helium nanodroplets

    M. Blancafort-Jorquera, A. Vila, M. González.Phys. Chem. Chem. Phys., 20 (2018) 29737. Quantized vortex in the top left part of the helium density (left) and phase of the helium wave function (right), for the most probable velocity of Ne at 300 K (v0=500 m s-1), impact parameter b=17 Å and final simulation time (171.2 ps). […]

    Tropospheric oxidation of methyl hydrotrioxide (CH3OOOH) by hydroxyl radical

    J. M. Anglada, A. Solé.Phys. Chem. Chem. Phys., 20 (2018) 27406-27417. We have employed high level theoretical methods to investigate the oxidation of methyl hydrotrioxide by hydroxyl radical, which is of interest in atmospheric chemistry research. The reaction can proceed by abstraction of either the terminal hydrogen atom of OOH group producing CH3O, O2 and […]

    The reactivity of the Cyclopropyl cyanide in Titan’s atmosphere: a possible prebiotic mechanism

    E. López, D. Ascenzi, P. Tosi, J. M. Bofill, J. de Andrés, M. Albertí, J. M. Lucas, A. Aguilar.Phys. Chem. Chem. Phys., 20 (2018) 6198. MP2 adiabatic potential energy profile showing the different stationary point (and structures) along the reaction pathway for the C4H5N + C4H5NH+ reactive process leading to the P1 covalent structure adduct […]

    Modeling and subtleties of K-Ras and Calmodulin interaction

    E. Garrido, J. Lázaro, M. Jaumot, N. Agell, J. Rubio-Martínez.PLoS Comput. Biology, 14 (2018) e1006552. Proposed model of union of K-Ras with CaM in the presence of plasma membrane. In the present work by using different computational modeling techniques we obtained a model for the K-Ras/Calmoduline interaction that agrees with the experimental data. We believe […]

    Macromolecular diffusion in crowded media beyond the hard-sphere model

    P. M. Blanco, J. L. Garcés, S. Madurga, F. Mas.Soft Matter 14 (2018) 3105-3114. Outline of the Chain Entanglement Soft-Core (CESC) model. Macromolecules are modeled as spheres with two different shells. The outer (transparent) accounts for the interaction between branches and the inner (opaque) accounts for the increasing steric repulsion. The effect of macromolecular crowding […]

    Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis

    M. K. Bilyard, H. Bailey, L. Raich, M. Gafitescu, T. Machida, J. Iglesias-Fernández, S. S. Lee, C. D. Spicer, C. Rovira, W. W. Yue, B. G. Davis.Nature, 563 (2018) 235. Glycogen is the key energy storage molecule in humans, animals and fungi. It’s where the glucose that fuels us is stored and release from. At […]

    Computational Sudy of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in Inhibition of β-Amyloid Fibril Aggregation

    T. Ginex, M. Trius, F. J. Luque.Chem. Eur. J., 24 (2018) 5813-5824. Detail of the binding of (+)-taxifolin to β-amyloid. The formation of covalent adducts with amyloid fibrils that interfere with the aggregation process opens novel avenues for intervention in amyloidogenic diseases. This study examines the mechanism of formation of a covalent adduct between the […]

    Double CH activation of a masked cationic bismuth amide

    B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg.Angew. Chem. Int. Ed., 57 (2018) 3825-3829. The transformation of CH bonds into more reactive CM bonds amenable to further functionalization is of fundamental importance in synthetic chemistry. We demonstrate here that the transformation of neutral bismuth compounds into their cationic analogues can be used […]

    Electronic energy transfer in biomacromolecules

    L. Cupellini, M. Corbella, B. Mennucci, C. Curutchet.WIREs Comput. Mol. Sci., 2018, in press, doi: 10.1002/wcms.1392. Molecular simulations of energy transfer in biomolecules allow overcoming the main limitations of Förster theory: the point dipole approximation, screening effects, and exciton delocalization. Electronic energy transfer is widely used as a molecular ruler to interrogate the structure of […]

    Control over Near-Ballistic Electron Transport through Formation of Parallel Pathways in a Single-Molecule Wire

    A. C Aragonès, N. Darwish, S. Ciampi, L. Jiang, R. Roesch, E. Ruiz, C. A Nijhuis, I. Díez- Pérez.J. Am. Chem. Soc., 141 (2018) 240. This paper reports highly efficient coherent tunnelling in single-molecules wires of oligoferrocenes with one to three Fc units. The Fc units were directly coupled to the electrodes, i.e., without chemical […]