Exploració per tema "Molècules"
Ara es mostren els items 1-20 de 26
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Atomic monolayer deposition on the surface of nanotube mechanical resonators
(2014-05-14)
Article
Accés obertWe 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
(ACS Publications, 2014-05-04)
Article
Accés obertComputational 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
(Institute of Electrical and Electronics Engineers (IEEE), 2018)
Text en actes de congrés
Accés restringit per política de l'editorialBy 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
(2017-03-01)
Article
Accés obertWe 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
(Universitat Politècnica de Catalunya, 2011-05-05)
Projecte/Treball Final de Carrera
Accés obertCatalà: 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
(Royal Society of Chemistry (RSC), 2023-01-01)
Article
Accés obertTo 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
(2022-08-25)
Article
Accés obertUsing 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
(Macmillan Publishers, 2017-08-07)
Article
Accés obertWater 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
(Elsevier, 2022-05)
Article
Accés obertThe 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
(AMER INST PHYSICS, 2021-01-13)
Article
Accés obertVisualizing 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
(Universitat Politècnica de Catalunya, 2019-07-01)
Treball Final de Grau
Accés obertEn 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
(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
(Royal Society of Chemistry, 2015-08-07)
Article
Accés obertHydroxylation 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
(2020-09-21)
Article
Accés obertAngiotensin 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
(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
(American Chemical Society, 2021-09-07)
Article
Accés obertThe 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
(2018-09-21)
Article
Accés obertUniaxial 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
(2017-04-01)
Article
Accés obertCrystals 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
(American Chemical Society, 2021)
Article
Accés obertUsing 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
(Universitat Politècnica de Catalunya, 2021-07-07)
Projecte Final de Màster Oficial
Accés restringit per decisió de l'autorAquest 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 ...