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Browsing by Subject "Molecular dynamics"

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Browsing by Subject "Molecular dynamics"

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    A New Pathway for Protein Haptenation by beta-Lactams 
    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 ...
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    Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI 
    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 ...
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    Cooperative Segmental Motions in Ethyl Acrylate/Triethylene Glycol Dimethacrylate Copolymer Networks Studied by Dielectric Techniques 
    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 ...
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    Maximizing resource usage in multifold molecular dynamics with rCUDA 
    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 ...
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    Numerical Integrators for the Hybrid Monte Carlo Method 
    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 ...
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    Role of surface chemistry in protein remodeling at the cell-material interface 
    Llopis Hernández, Virginia; Rico Tortosa, Patricia María; Ballester Beltrán, José; Moratal Pérez, David; Salmerón Sánchez, Manuel (Public Library of Science, 2011)
    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 ...
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    Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes 
    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 ...
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    Simulación molecular de la agregación de beta-amiloide empleando el método de solvente implícito 
    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 ...
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    Vibrational fingerprint of the absorption properties of UiO-type MOF materials 
    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 ...