[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 ...

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 ...

[EN] Intracrystalline zeolite silanol defect groups (& EQUIV;SiOH) were modelled in silicalite (silica ZSM-5, MFI) using experimental data. We make a molecular dynamics study on the self-diffusivity of benzene in silicalite ...

[EN] The mobility of the copper cations acting as active sites for the selective catalytic reduction of nitrogen oxides with ammonia in Cu-CHA catalysts varies with temperature and feed composition. Herein, the migration ...

[EN] The photobiological damage that certain drugs or their metabolites can photosensitize in proteins is generally associated with the nature of the excited species that are generated upon interaction with UVA light. In ...

[EN] Hybrid quantum-classical systems combine both classical and quantum degrees of freedom. Typically, in Chemistry, Molecular Physics, or Materials Science, the classical degrees of freedom describe atomic nuclei (or ...

[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 ...

[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 ...