Research highlights 2014 Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics W. Quapp, J. M. Bofill. Theor. Chem. Acc., 133 (2014) 1510. Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy S. Gómez-Coca, A. Urtizbarea, E. Cremades, P. J. Alonso, A. Camón, E. Ruiz, F. […]

Benzene-Hydrogen Bond (C6H6-HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani J. Phys. Chem. A, 118 (2014) 1651   H2O-C6H6, SH2-C6H6, NH3-C6H6, and CH4-C6H6 intermolecular interaction potentials for the represented molecular approaches   The intermolecular potential energy of the C6H6-SH2 and […]

Experimental guided ion beam and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions E. López, J.M. Lucas, J. de Andrés, M. Albertí, J.M. Bofill, D. Bassiand A. Aguilar. J. Chem. Phys., 141 (2014) 164310.   Cross-section CM energy dependences in K+ + i-C3H7Br collisions for: (a) […]

Unexpected Reactivity of Amidogen Radical in the Gas Phase Degradation of Nitric Acid J.M. Anglada, S. Olivella, A. Solé J. Am. Chem. Soc., 136 (2014) 6834. Catalytic cycle involving the oxidation of NH3 by OH radical and the reaction between amidogen radical and nitric acid   The gas phase reaction between nitric acid and amidogen […]

ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface P. Gamallo, H.Prats, R.Sayós J. Mol. Model. 20 (2014) 2160. CO molecule interacting with an O-preadsorbed β-cristobalite (001) surface   A quasiclassical trajectory dynamics study was performed for carbon monoxide collisions over an oxygen preadsorbed β-cristobalite (001) surface. A reactive molecular force field(ReaxFF) […]

Effects of Dimethyl Sulfoxide on Lipid Membrane Electroporation M.L. Fernández, R. Reigada J. Phys. Chem. B, 118 (2014) 9306.   DMSO (yellow) facilitates the formation of electropores in the membrane and the passage of water molecules (cyan). This effects causes a reduction of the minimum electroporation field. Pores can be generated in lipid membranes by […]

An ionizable triptophane residue imparts catalase activity to a peroxidase core P. C. Loewen, X. Carpena, P. Vidossich, I. Fita, C. Rovira J. Am. Chem. Soc., 136 (2014) 7249. JACS Spotlight.   Enzyme intermediate determined by quantum mechanics/molecular mechanics (QM/MM) simulations. When it comes to enzymes and hydrogen peroxide (H2O2), there are catalases and peroxidases. […]

Design of an interface peptide as new inhibitor of humanglucose-6-phosphate dehydrogenase C. Obiol-Pardo, G. Alcarraz-Vizánb, S. Díaz-Moralli, M. Cascante, J. Rubio-Martinez Journal of Molecular Graphics and Modelling, 49 (2014) 110   Design of interface peptides Glucose-6-phosphate dehydrogenase (G6PDH) is an essential enzyme involved in the first reaction of the oxidative branch of the pentose phosphate […]

Theoretical study of the free energy surface and kinetics of the hepatitis C virus NS3/NS4A serine protease reaction with the NS5A/5B substrate. Does the generally accepted tetrahedral intermediate really exist? J. A. Martínez-González, M. González, L. Masgrau, R. Martínez ACS Catal. in press (dx.doi.org/10.1021/cs5011162).   Concerted acylation mechanism found for the reaction of the NS3/NS4A […]

Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model J.L. Garcés, S. Madurga, M. Borkovec Phys. Chem. Chem. Phys., 16 (2014) 4626.   Possible ionization and the conformational state of a linear polyethyleneimine (LPEI) oligomer with four amine groups. The conformation and charge distribution of […]