Research Highlights

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  • Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

    J. M. Granadino-Roldán, A. S. J. S. Mey, J. J. Pérez González, S. Bosisio, J. Rubio- Martinez, J. Michel.PLoS ONE 14 (2019) e0213217. Snapshot taken after 2 ns of MD showing the […]

    Effect of charge regulation and conformational equilibria in the stretching properties of weak polyelectrolytes

    P. M. Blanco, S. Madurga, F. Mas, J. L. Garcés.Macromolecules 52 (2019) 8017-8031. Scheem of a weak polyelectrolyte model under the influence of pH, ionic strength and external force. Monomers are represented […]

    Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis

    S. Savino, A. J. E. Borg, A. Dennig, M. Pfeiffer, F. de Giorgi, H. Weber, K. D. Dubey, C. Rovira, A. Mattevi, B. Nidetzky.Nat. Catal., 2 (2019) 1115. Representation of the logD […]

    Development of a structure-bsed pH-dependent lipophilicity scale of amino acids from continuum solvation calculations

    W. J. Zamora, J. M. Campanera, F. J. LuqueJ. Phys. Chem. Letters., 10 (2019) 883. Representation of the logD of selected amino acids in the two hydrophobicity scales. We report a versatile […]

    Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains

    M. Corbella, L. Cupellini, F. Lipparini, G. D. Scholes, C. Curutchet. ChemPhotoChem, 3 (2019) 945. Multiscale simulations indicate that differences in the light harvesting properties of the PC577, PC612, PC630 and PC645 cryptophyte […]

    [UF6]2-: A molecular hexafluorido actinide(IV) complex with compensating spin and orbital magnetic moments

    K. S. Pedersen, K. R. Meihaus, A. Rogalev, F. Wilhelm, D. Aravena, M. Amoza, E. Ruiz, J. R. Long, J. Bendix, R. Clérac.Angew. Chem. Int. Ed. 58 (2019) 15650. Cartoon that symbolizes […]

    Effects of temperature on the shape and symmetry of molecules and solids

    A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany.Chem. Eur. J. 25 (2019) 673-691. How does temperature change the shape of molècules? Bridging the gaps between Plato and Boltzman using continuous […]

    Structure and properties of nanosilicates with olivine (Mg2SiO4)N and pyroxene (MgSiO3)N compositions

    A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley.ACS Earth Space Chem., 3 (2019) 2390-2403. Magnesium-rich silicates are ubiquitous both terrestrially and astronomically, where they are often present as small […]

    Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material

    T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Arino.Cryst. Growth Des., 19 (2019) 2329. The spin transitions undergone by several molecularcrystals of dithiazolyl […]

    Deactivation of excited states in transition metal complexes: Insight from computational chemistry

    C. Sousa, M. Alías, A. Domingo, C. de Graaf.Chem. Eur. J. 25 (2019) 1152-1164. State of the art computational methodologies to study the excited-state decay dynamics in transition metal materials. Investigation […]