Pérez-Ruiz, Raúl; Lence, Emilio; Andreu Ros, María Inmaculada; Limones Herrero, Daniel; González-Bello, Concepción; Miranda Alonso, Miguel Ángel; Jiménez Molero, María Consuelo(John Wiley & Sons, 2017-10-09)
[EN] The covalent binding of beta-lactams to proteins upon photochemical activation has been demonstrated by using an integrated approach that combines photochemical, proteomic and computational studies, selecting human ...
Sastre Navarro, German Ignacio(Elsevier, 2014-05-01)
Small pore zeolites, containing 8-rings as the largest, are widely employed in commercial processes such as methanol-to-olefins or methanol-to-hydrocarbons. Diffusion in these materials has mainly been studied in pure ...
Stathopoulos, Andreas T.; Kyritsis, Apostolos; Gallego Ferrer, Gloria; Gómez Ribelles, José Luís; Christodoulides, Costas; Pissis, Polykarpos(American Chemical Society, 2011-09-29)
The molecular dynamics of ethyl acrylate/triethylene glycol dimethacrylate (EA/TrEGDMA) copolymer networks on the overall
composition range were investigated thoroughly by employing dielectric techniques: thermally ...
Prades, Javier; Imbernon, Baldomero; Reaño González, Carlos; Peña-García, Jorge; Cerón-Carrasco, Jose Pedro; Silla Jiménez, Federico; Pérez-Sánchez, Horacio(SAGE Publications, 2020-01)
[EN] The full-understanding of the dynamics of molecular systems at the atomic scale is of great relevance in the fields of chemistry, physics, materials science, and drug discovery just to name a few. Molecular dynamics ...
Blanes Zamora, Sergio; Casas, Fernando; Sanz-Serna, J. M.(Society for Industrial and Applied Mathematics, 2014)
We construct numerical integrators for Hamiltonian problems that may advantageously replace the standard Verlet time-stepper within Hybrid Monte Carlo and related simulations. Past attempts have often aimed at boosting the ...
Background: The cell-material interaction is a complex bi-directional and dynamic process that mimics to a certain extent the natural interactions of cells with the extracellular matrix. Cells tend to adhere and rearrange ...
Bergues-Pupo, A.E.; Arias-Gonzalez, J. R.; Moron, M.C.; Fiasconaro, A.; Falo, F.(Oxford University Press, 2015-09-03)
[EN] Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all- atom molecular dynamics simulations with explicit ...
García Górriz, Adrián(Universitat Politècnica de València, 2020-05-27)
[ES] La demencia senil es una de las enfermedades neurodegenerativas actuales más relevantes, siendo el Alzheimer la más común y extendida entre ellas, causando el mayor número de muertes. A pesar de que la expresión clínica ...
Van Yperen-De Deine, Andy; Hendrickx, Kevin; Vanduyfhuys, Louis; Sastre Navarro, German Ignacio; Van Der Voort, Pascal; Van Speybroeck, Veronique; Hemelsoet, Karen(Springer Verlag (Germany), 2016-03-25)
[EN] The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and ...