Research highlights 2013 Pseudosymmetry Analysis of Molecular Orbitals D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez. J. Comp. Chem., 34 (2013) 1321. A Comparison Model Between Density Functional and Wave Function Theories by Means of the Löwdin Partitioning Technique M. Caballero, I. de P. R. Moreira, J. M. Bofill J. Chem. Phys., 138 […]

Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction. P. Gamallo, F. Huarte-Larrañaga, M. González. J. Phys. Chem. A, 117 (2013) 5393-5400 Combined plot of the excitation function and differential cross section as a function of the collision energy. The Ne + H2+ → NeH+ + H reaction is relevant in plasma […]

A Model Potential for Acetonitrile: from Small Clusters to Liquid M. Albertí, A. Amat, F. De Angelis, F. Pirani J. Phys. Chem. B., 117 (2013) 7065.   Mean diffusion coeficients (D) and density (d) for the pure acetonitrile obtained by means MD simulations using a NpT ensemble at several temperatures (N = 343, p = […]

The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere J.M. Anglada, S. Olivella, A. Solé Phys. Chem. Chem. Phys., 15 (2013) 18921.   The reaction of formaldehyde carbonyl oxide (H2COO) with methyl peroxy radical (CH3OO), a prototype for the reactions of carbonyl oxides with […]

Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface P. Gamallo, R. Sayós J. Phys. Chem. C 117 (2013) 5831. Atomic oxygen interacting with a ZrB2 (0001) surface The interaction of atomic and molecular oxygen along with the atomic recombination on thin ZrB2(0001) Zr- and B-terminated surfaces were studied using density functional […]

Negative feedback self-regulation contributes to robust and high-fidelity transmembrane signall transduction M.A. Serrano, M. Jurado, R. Reigada. J. R. Soc. Interface, 10 (2013) 20130581.   Sketch of the Ras-MAPK signalling motif studied in the article. Two negative feedback controls in the motif are compared: external control (red sòlid line) and a self-regulation (red dashed line). […]

Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase V. Rojas-Cervellera, A. Ardèvol, M. Boero, A. Planas, C. Rovira. Chem. Eur. J. 42 (2013) 14018. Molecular mechanism of glycosidic bond synthesis by the ɑ3-galactosiltransferasa enzyme obtained by QM/MM methods.   Glycosyltransferases (GTs) are enzymes responsible for the formation of carbohydrates. Specifically, they synthesize glycosidic […]

Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations M. González-Mendióroz, A-B. Álvarez-Vázquez, J. Rubio-Martinez J. Mol. Graph Model., 39 (2013) 13   Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations APRIL (A Proliferation-Inducing Ligand) is a member of the tumour necrosis […]

Effect of crowding by Dextrans in enzymatic reactions I. Pastor, C. Balcells, L. Pitulice, E. Vilaseca, S. Madurga, A. Isvoran, M. Cascante, F. Biophysical Chemistry, 185 (2013) 8 Effect of crowding on enzims of different size The interior of the living cell is highly concentrated and structured with molecules that have different shapes and sizes. […]

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms. S.M. Kozlov, H.A. Aleksandrov, J. Goniakowski, K.M. Neyman. J. Chem. Phys., 139 (2013) 084701, 1-10 Platinum nanoparticles of different shape, size and orientation on MgO(100) support studied by means of density functional calculations.   The computational study addressed the […]