Ara es mostren els items 1-20 de 26

    • Atomic monolayer deposition on the surface of nanotube mechanical resonators 

      Tavernarakis, Alexandros; Chaste, Julien; Eichler, Alexander; Ceballo, Gustavo; Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi; Bachtold, Adrian (2014-05-14)
      Article
      Accés obert
      We study monolayers of noble gas atoms (Xe, Kr, Ar, and Ne) deposited on individual ultraclean suspended nanotubes. For this, we record the resonance frequency of the mechanical motion of the nanotube, since it provides a ...
    • Atomic picture of ligand migration in toluene 4-monooxygenase 

      Hosseini, Ali; Brouk, Moran; Lucas, Fatima; Glaser, Fabian; Fishman, Ayelet; Guallar, Víctor (ACS Publications, 2014-05-04)
      Article
      Accés obert
      Computational modeling combined with mutational and activity assays was used to underline the substrate migration pathways in toluene 4-monooxygenase, a member of the important family of bacterial multicomponent monooxygenases ...
    • Channel model of molecular communication via diffusion in a vessel-like environment Considering a Partially Covering Receiver 

      Turan, Meriç; Kuran, Mehmet Sükrü; Yilmaz, Hüseyin Birkan; Demirkol, Ilker Seyfettin; Tugcu, Tuna (Institute of Electrical and Electronics Engineers (IEEE), 2018)
      Text en actes de congrés
      Accés restringit per política de l'editorial
      By considering potential health problems that a fully covering receiver may cause in vessel-like environments, the implementation of a partially covering receiver is needed. To this end, distribution of hitting location ...
    • Combinatorial structures to construct simple games and molecules 

      Molinero Albareda, Xavier (2017-03-01)
      Article
      Accés obert
      We connect three different topics: combinatorial structures, game theory and chemistry. In particular, we establish the bases to represent some simple games, defined as influence games, and molecules, defined ...
    • Diseño, fabricación y caracterización de dispositivos realizados con QD 

      Herrera Prat, Gerard (Universitat Politècnica de Catalunya, 2011-05-05)
      Projecte/Treball Final de Carrera
      Accés obert
      Català: L'estudi realitzat en aquest projecte pretén experimentar amb l'ús de quantum dots, nanopartícules semiconductores, en la fabricació de dispositius electrònics. Al analitzar els camps i les aplicacions en les que ...
    • Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches 

      Ghasemi, Shima; Ornago, Luca; Liasi, Zacharias; Johansen, Magnus Bukhave; von Buchwald, Theo Juncker; Hillers Bendtsen, Andreas Erbs; van der Poel, Sebastiaan; Hölzel, Helen; Wang, Zhihang; Amombo Noa, Francoise Mystere; Öhrström, Lars; Mikkelsen, Kurt V.; van der Zant, Herre; Lara Avila, Samuel; Moth-Poulsen, Kasper (Royal Society of Chemistry (RSC), 2023-01-01)
      Article
      Accés obert
      To achieve the ultimate limit of device miniaturization, it is necessary to have a comprehensive understanding of the structure–property relationship in functional molecular systems used in single-molecule electronics. ...
    • Fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure supercritical water 

      Skarmoutsos, Ioannis; Samios, Jannis; Guàrdia Manuel, Elvira (2022-08-25)
      Article
      Accés obert
      Using molecular dynamics simulations in combination with the two-phase thermodynamic model, we reveal novel characteristic fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure ...
    • Genuine antiplasticizing effect of water on a glass-former drug 

      Ruiz Tabbia, Guadalupe Natalia; Romanini, Michela; Hauptmann, Astrid; Loerting, Thomas; Shalaev, Evgenyi; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Macovez, Roberto (Macmillan Publishers, 2017-08-07)
      Article
      Accés obert
      Water is the most important plasticizer of biological and organic hydrophilic materials, which generally exhibit enhanced mechanical softness and molecular mobility upon hydration. The enhancement of the molecular dynamics ...
    • In silico study of substrate chemistry effect on the tethering of engineered antibodies for SARS-CoV-2 detection: amorphous silica vs gold 

      Martí Ballesté, Dídac; Martin Martinez, Eduard; Torras Costa, Juan; Bertran Cànovas, Òscar; Turon, Pau; Alemán Llansó, Carlos (Elsevier, 2022-05)
      Article
      Accés obert
      The influence of the properties of different solid substrates on the tethering of two antibodies, IgG1-CR3022 and IgG1-S309, which were specifically engineered for the detection of SARS-CoV-2, has been examined at the ...
    • Laser-induced electron diffraction of the ultrafast umbrella motion in ammonia 

      Belsa Carné, Blanca Maria; Amini, Kasra; Liu, Xinyao; Sánchez, Aurelien; Steinle, Tobias; Steinmetzer, Johannes; Biegert, Jens (AMER INST PHYSICS, 2021-01-13)
      Article
      Accés obert
      Visualizing molecular transformations in real-time requires a structural retrieval method with Ångström spatial and femtosecond temporal atomic resolution. Imaging of hydrogen-containing molecules additionally requires an ...
    • Modelando el paisaje de energía libre de una molécula 

      Leon Carrasco, Rafael (Universitat Politècnica de Catalunya, 2019-07-01)
      Treball Final de Grau
      Accés obert
      En este trabajo se tratará de generar distintas conformaciones del ARN mediante redes neuronales a partir de un conjunto de entrenamiento para acelerar el estudio de estas moléculas. También se detallarán los procedimientos ...
    • Molecular Communication Options for Long Range Nanonetworks 

      Parcerisa Gine, Lluis (Universitat Politècnica de Catalunya, 2009-07)
      Projecte/Treball Final de Carrera
      Accés obert
    • Molecular determinants for selective C 25-hydroxylation of vitamins D 2 and D 3 by fungal peroxygenases 

      Lucas, Fátima; Babot, Esteban D.; Cañellas, Marina; del Río, José C.; Kalum, Lisbeth; Ullrich, René; Hofrichter, Martin; Guallar, Víctor; Martínez, Ángel T.; Gutiérrez, Ana (Royal Society of Chemistry, 2015-08-07)
      Article
      Accés obert
      Hydroxylation of vitamin D by Agrocybe aegerita and Coprinopsis cinerea peroxygenases was investigated in a combined experimental and computational study. 25-Monohydroxylated vitamin D3 (cholecalciferol) and D2 (ergocalciferol), ...
    • Molecular features of non-selective small molecule antagonists of the Bradykinin receptors 

      Rasaeifar, Bahareh; Gómez Gutierrez, Patricia; Pérez González, Juan Jesús (2020-09-21)
      Article
      Accés obert
      Angiotensin converting enzyme 2 (ACE2) downregulation is a key negative factor for the severity of lung edema and acute lung failure observed in patients infected with SARS-CoV-2. ACE2 downregulation affects the levels of ...
    • Molecule generation with GANs 

      Soutullo Rendo, Alberto (Universitat Politècnica de Catalunya, 2022-01-25)
      Projecte Final de Màster Oficial
      Accés obert
    • On the different faces of the supercritical phase of water at a near-critical temperature: pressure-induced structural transitions ranging from a gaslike fluid to a plastic crystal polymorph 

      Skarmoutsos, Ioannis; Henao Aristizábal, Andrés; Guàrdia Manuel, Elvira; Samios, Jannis (American Chemical Society, 2021-09-07)
      Article
      Accés obert
      The present study reports a systematic analysis of a wide variety of structural, thermodynamic, and dynamic properties of supercritical water along the near-critical isotherm of T = 1.03Tc and up to extreme pressures, using ...
    • Order parameters and time evolution of mesophases in the lyotropic chromonic liquid crystal Sunset Yellow FCF by DNMR 

      Díez Berart, Sergio; Tortora, Luana; Finotello, Daniele; Zupancic, Blaz (2018-09-21)
      Article
      Accés obert
      Uniaxial order parameters of the nematic and columnar mesophases in the lyotropic chromonic liquid crystal Sunset Yellow FCF have been determined from deuteron nuclear magnetic resonance, where random confinement of the ...
    • Orientational order in the stable buckminster fullerene solvate C60·2CBr2H2 

      Ye, Jin; Barrio Casado, María del; Negrier, Philippe; Qureshi, Navid; Rietveld, Ivo B.; Céolin, René; Tamarit Mur, José Luis (2017-04-01)
      Article
      Accés obert
      Crystals of the solvate C60·2CBr2H2 (monoclinic C2/m), which is stable in air, were grown by slow evaporation of solutions of C60 in CBr2H2 at room temperature. The high enthalpy change for the complete desolvation process, ...
    • Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations 

      Mohr, Stephan; Hoevelmann, Felix; Wylde, Jonathan; Schelero, Natascha; Sarria, Juan; Purkayastha, Nirupam; Ward, Zachary; Navarro Acero, Pablo; Michalis, Vasileios K. (American Chemical Society, 2021)
      Article
      Accés obert
      Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using ...
    • Reposicionamiento de fármacos para identificar inhibidores de la proteasa Mpro del virus SARS-CoV-2 como agentes antivirales 

      Ortuño Cuadrado, Daniel (Universitat Politècnica de Catalunya, 2021-07-07)
      Projecte Final de Màster Oficial
      Accés restringit per decisió de l'autor
      Aquest treball consisteix en la cerca i comparació de les diferents estructures moleculars de les proteasas del SARS-CoV-2 usant-les com a dianes amb la finalitat d'identificar molècules amb afinitat pel centre actiu i com ...