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Browsing by Subject "Molecular dynamics"

Now showing items 1-15 of 15

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 ...
Analysis of simulation methods of ion implantation profiles in silicon carbide

Martí Hidalgo, Inés (Universitat Politècnica de València, 2022-11-04)

[ES] Los materiales semiconductores constituyen la base de numerosas tecnologías hoy en día. Entre ellos, el carburo de silicio se caracteriza por tener superiores características físicas y eléctricas respecto a los ...
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 ...
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 ...
Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite

Misturini, Alechania; Altundal, Ömer F.; García-Aznar, Pablo; Kariminasab, Sara; SASTRE NAVARRO, GERMAN IGNACIO (John Wiley & Sons, 2023-11)

[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 ...
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 ...
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

Millán-Cabrera, Reisel; Cnudde, Pieter; Van Speybroeck, Veronique; Boronat Zaragoza, Mercedes (American Chemical Society, 2021-10-25)

[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 ...
Modelación físico-matemática y simulaciones computacionales para guiar el diseño y fabricación de nanoestructuras plasmónicas optimizadas para aplicaciones energéticas

Castro Palacio, Juan Carlos (Universitat Politècnica de València, 2021-10-25)

[ES] La irradiación de nanopartículas de oro (AuNPs) esféricas en una suspensión coloidal con pulsos láser de nanosegundos puede inducir su metamorfosis, dando lugar a la aparición de esferas con cavidades internas. La ...
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 ...
Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics

Gómez Pueyo, Adrián; Blanes Zamora, Sergio; Castro, Alberto (John Wiley & Sons, 2021)

[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 ...
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 ...
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 ...
Separation of an aqueous mixture of 6-kestose/sucrose with zeolites: A molecular dynamics simulation

Bolaño Losada, Iria; Grobas-Illobre, Pablo; Misturini, Alechania; Polaina, Julio; Seminóvski, Yohanna; SASTRE NAVARRO, GERMAN IGNACIO (Elsevier, 2021-05)

[EN] Extra-large pore zeolites are a small subset (21) among the whole list of 253 zeolites available. The discovery of new low-glycemic sugars is very attractive as new healthy additives in the food field. This is the ...
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 ...
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 ...