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 manually placed water molecule inside the ATP-binding pocket. Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied […]

    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 as sites joined by flexible harmonic bonds. Weak polyelectrolytes can modulate their charge in response to external perturbations, such as changes in the pH, ionic […]

    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 of selected amino acids in the two hydrophobicity scales. In changing weather situations, plants need to be robust and flexible at the same time. These […]

    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 strategy to derive a pH-adapted scale that relies on theoretical estimates of distribution coefficients from conformational ensembles of amino acids. This is accomplished by using […]

    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 antenna complexes arise from changes in the α polypeptide chains in the structure. Quantitative models of light harvesting in photosynthetic antenna complexes depend sensitively on the challenging […]

    [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 the combination of computational and experimental studies on a novel uranium anion. Synthesis, structural determination and spectroscopic and magnetic studies of a novel uranium anion, […]

    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 shape measures. Despite its undeniable problems from a philosophical point of view, the concept of molecular structure, with attributes such as shape and symmetry, directly […]

    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 particles. Nanosized Mg-rich silicate particles are likely to be particularly important for understanding the formation, processing, and properties of cosmic dust grains. Overall, our work […]

    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 (DTA) radicals make this type of radical promisingcandidates for future sensors and memory devices. In this work, we performed asystematic computational study of the intermolecular […]

    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 of the excited state decay dynamics of transition-metal systems is a crucial step for the development of photoswitchable molecular based materials with applications in growing […]