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    • Highlights 2015

    Research highlights 2015 Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine G. Albareda, J. M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas, A. Rubio. J. Chem. Phys. Lett., 6 (2015) 1529. 5D quantum dynamics of the  Quantitative study of the rotational- translational coupling  M. Mondelo-Martell, F. Huarte-Larrañaga. J. Chem. Phys., 142 (2015) 084304. […]

    A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation

    A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani and A. Aguilar.Theor. Chem. Acc., 134 (2015) 61. Isosurface (isovalue 0.5) plot of the H2O probability density in the C6F6-(H2O)9 (left-hand side) and the […]

    Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N.

    Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N. A. Vilà, M. González, R. Mayol.J. Chem. Theory Comput., 11 (2015) 899. Snapshot showing the helium density (xz plane) close to the final of the [Cl2(B)@(4He)500]* photodissociation process.   A hybrid method based on TDDFT (helium) and quantum dynamics (molecule) was developed […]

    Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces.

    Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces. A. Iglesias-Juez, F. Viñes, O. Lamiel-Garcia, M. Fernández-García, F. Illas. J. Mater. Chem. A 3 (2015) 8782. ZnO nanostructures with variable morphology were prepared by a microemulsion method and their structural, morphological, and electronic properties investigated by experimental and theoretical approaches using microscopy (high […]

    Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations

    Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations H.Prats, L. Álvarez, F. Illas, R.Sayós Journal of Catalysis (2015) (In press) A systematic first-principles kinetic Monte Carlo study of the water gas shift reaction taking place on the Cu(111) surface is presented including adsorption/desorption, diffusion and […]

    Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism

    Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism R. Reigada, F. Sagués.J. R. Soc. Interface, 12 (2015) 20150197. Illustration of the entropic linking mechanism that explains the interleaflet coupling effect of chlf molecules (green) in phase separating lipid bilayers. Double-tailed lipids and chol are shown schematically in grey ordered domains are plotted in […]

    Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations

    Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations A. Ardèvol, C. RoviraJ. Am. Chem. Soc., 137 (2015) 7528 (Perspective). Editor’s choice & JACS Spotlight. Carbohydrates are critical macromolecules in biochemistry and cell biology, notably in immunity and intercellular communication. Enzymes that help build, degrade, and modify these […]

    Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

    Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations L. Coronel, JM, Granadino-Roldán, M. Pinto, MS. Tomas, MD. Pujol, J. Rubio-Martinez. Current Computer-Aided Drug Design. 11 (2015) 124. Interaction of B-Raf with some inhibitors In this work, the energetics and structural keys of the binding of […]

    Absence of a Stable Secondary Structure Is Not a Limitation for Photoswitchable Inhibitors of βArrestin/ βAdaptin 2 ProteinProtein Interaction

    Absence of a Stable Secondary Structure Is Not a Limitation for Photoswitchable Inhibitors of βArrestin/ βAdaptin 2 ProteinProtein Interaction A. Martín-Quirós, L. Nevola, K. Eckelt, S. Madurga, P. Gorostiza, E. Giralt. Chemistry & Biology, 22 (2015) 31. Design of a flexible photoswitchable inhibitor. Many protein-protein interactions (PPIs) are mediated by short, often helical, linear peptides. […]

    Links between the crystal and electronic structure in the new family of unconventional superconductors A2Cr3As3 (A = K, Rb, Cs)

    Links between the crystal and electronic structure in the new family of unconventional superconductors A2Cr3As3 (A = K, Rb, Cs) P. Alemany, E. Canadell Inorg. Chem. 54 (2015) 8029. Structure for a [Cr3As3]– chain (left) and Fermi surface (right) of the new low-dimensional K2Cr3As3 superconductor The electronic structure of a new family of superconductors is […]