ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface
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) […]
Effects of Dimethyl Sulfoxide on Lipid Membrane Electroporation
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 […]
An ionizable triptophane residue imparts catalase activity to a peroxidase core
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 […]
Design of an interface peptide as new inhibitor of humanglucose-6-phosphate dehydrogenase
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 […]
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?
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? […]
Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model
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 […]
A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator
A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator E. Lorbach, E. Maverick, A. Carreras, P. Alemany, G. Wu, M.A. Garcia-Garibay, G.C. Bazan Phys. Chem. […]
How absorbed hydrogen affects catalytic activity of transition metals
How absorbed hydrogen affects catalytic activity of transition metals H.A. Aleksandrov, S.M. Kozlov, S. Schauermann, G.N. Vayssilov, K.M. Neyman Angew. Chem. Int. Ed., 53 (2014) 13371. Understanding hydrogenation on […]
Challenges in modelling the reaction chemistry of interstellar dust
Challenges in modelling the reaction chemistry of interstellar dust S. T. Bromley, T. P. M. Goumans, E. Herbst, A. P. Jones and B. Slater Phys. Chem. Chem. Phys. (Perspective), 74 […]
Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction
Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction J.A. Rodriguez, P.J. Ramirez, G.G. Asara, F. Viñes, J. […]