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 […]

    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 […]

    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 […]

    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 […]

    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 […]

    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. […]

    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 […]

    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 […]

    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 […]

    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 […]