Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory

The goal of the present study was to ascertain the differential performance of a long molecular dynamics trajectory versus several shorter ones starting from different points in the phase space and covering the same sampling time. For this purpose, we selected the 16-mer peptide Bak(16)BH3 as a model for study and carried out several samplings in explicit solvent. These samplings included an 8 mu s trajectory (sampling Si); two 4 us trajectories (sampling S2); four 2 mu s trajectories (sampling S3); eight 1 mu s trajectories (sampling S4); 16 0.5 mu s trajectories (sampling S5), and 80 0.1 mu s trajectories (sampling S6). Moreover, the 8 mu s trajectory was further extended to 16 pis to have reference values of the diverse properties measured. The diverse samplings were compared qualitatively and quantitatively. Among the former, we carried out a comparison of the conformational profiles of the peptide using cluster analysis. Moreover, we also gained insight into the interchange among these structures along the sampling process. Among the latter, we computed the number of new conformational patterns sampled with time using strings defined from the conformations attained by each of the residues in the peptide. We also compared the locations and depths of the obtained minima on the free energy surface using principal component analysis. Finally, we also compared the helical profiles per residue at the end of the sampling process. The results suggest that a few short molecular dynamics trajectories may provide better sampling than one unique trajectory. Moreover, this procedure can also be advantageous to avoid getting trapped in a local minimum. However, caution should be exercised since short trajectories need to be long enough to overcome local barriers surrounding the starting point and the required sampling time depends on the number of degrees of freedom of the system under study. An effective way to gain insight into the minimum MD trajectory length is to monitor the convergence of different structural features, as shown in the present Wor

Caracterización de morteros con cerámica reciclada y su uso en piezas prefabicadas para entrevigado de forjados

This study analyses a procedure to manufacture mortars with different percentages of ceramic waste as partial replacement for aggregates. The study also examines the physical, chemical and mechanical properties of the new mortars, analysing substitution ratios that range from 10% to 50%. Prior to this, all the materials used in the production of the mortar were characterised using X-ray diffraction (XRD) and fluorescence (XRF). The objective was to determine the similarity between different types of ceramic waste, as well as the differences in the minerology and chemical composition with the aggregate. The results of the study show that it is possible to obtain mortars with lower densities compared to the same product with no recycled content. The product’s characteristics make it ideal for the manufacture of prefabricated components for structural floors for rehabilitation works. Finally, the pieces are used in a real rehabilitation case study, highlightining the structural advantages.Este trabajo analiza morteros con diferentes porcentajes de cerámica reciclada como sustituto parcial de la arena. Además el estudio examina las propiedades físicas, químicas y mecánicas de los nuevos morteros, empleando diferentes porcentajes de sustitución (10% - 50%). Con anterioridad, se caracterizaron todos los materiales empleados en este trabajo mediante difracción y fluorescencia de rayos-X. El objetivo fue determinar las diferencias y similitudes en la composición química y mineralógica de los distintos tipos de residuos cerámicos y del resto de áridos utilizados. Los resultados muestran que es posible obtener morteros con menor densidad frente a las muestras sin contenido reciclado. Sus características los hacen idóneos para la creación de piezas prefabricadas de entrevigado para rehabilitación de forjados. Finalmente. Las piezas se usaron en un caso de estudio real, destacando las ventajas estructurales que conlleva su uso

Análisis sobre la influencia de la densidad en la termografía de infrarrojos y el alcance de esta técnica en la detección de defectos internos en la madera

This paper shows the results of a laboratory phase for the determination of the 1limits of infrared thermography in detecting internal defects in wood and, furthermore, it analyses how the density of this material can influence the surface temperature displayed in a thermogram. To this end, experimental work is carried out whereby a series of work and environmental parameters are monitored (such as environmental temperature, relative humidity, distance to target), and the process is systematized by using pieces of different wood species (different densities) and by devising a set of samples for which various possible cases are analysed in terms of size and internal position of the damage. Similarly, using these samples, a study has been conducted on the effect on the thermal image produced by an increase of humidity inside the defect phenomena normally associated with wood decay.En el presente artículo se muestran los resultados obtenidos en una fase de laboratorio al tratar de determinar el alcance de la termografía de infrarrojos en la detección de defectos internos en la madera y, por otro lado, cómo interviene la densidad de este material sobre la temperatura superficial mostrada en un termograma. Para ello se ha desarrollado un trabajo experimental donde se han controlado una serie de parámetros ambientales y de trabajo (temperatura ambiente, humedad relativa, distancia al objetivo…), y se ha sistematizado el proceso utilizando piezas de distintas especies de madera (distintas densidades) y diseñando una serie de probetas donde se han analizado varias casuísticas posibles en cuanto a tamaño y posición interna de los daños. Análogamente, sobre estas probetas se ha estudiado el efecto que produce sobre la imagen termográfica un incremento de humedad interna en el defecto asociada normalmente a los fenómenos de pudrición de la madera

An HST/NICMOS view of the prototypical giant HII region NGC604 in M33

We present the first high-spatial resolution near-infrared (NIR) imaging of NGC 604, obtained with the NICMOS camera aboard the Hubble Space Telescope (HST). These NICMOS broadband images reveal new NIR point sources, clusters, and diffuse structures. We found an excellent spatial correlation between the 8.4 GHz radio continuum and the 2.2mu-m nebular emission. Moreover, massive young stellar object candidates appear aligned with these radio peaks, reinforcing the idea that those areas are star-forming regions. Three different scaled OB associations are recognized in the NICMOS images. The brightest NIR sources in our images have properties that suggest that they are red supergiant stars, of which one of them was previously known. This preliminary analysis of the NICMOS images shows the complexity of the stellar content of the NGC 604 nebula.Comment: Paper presented in the Workshop "Young massive star clusters: initial conditions and environments" (Granada, Spain - Sept 2007). Astrophysics & Space Science in press, 7 pages, 4 figure

Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

Apoptosis is a key procedure for all cells. Understanding this process and its regulation has been a subject of study in the last decades. Bcl-2 family of proteins are involved in the regulation of the apoptosis through the formation of homodimers or heterodimers between anti-apoptotic and pro-apoptotic proteins. Deregulation of pro-apoptotic proteins contributes to the progression of many tumour processes. Understanding how these proteins are activated is key to find new anti-cancer treatments. As no drug capable of activating Bak has been discovered yet, studying the structural and energetic insights of the binding of the known Bak activators, BH3 peptides, is essential to design new small molecules that resemble their binding to Bak. Recently, a BH3 Bim analogue has been discovered which inactivates Bak instead of activating it. Therefore, the present work is aimed to identify how BH3 peptides activate or inactivate Bak and determine any difference between them. Determination of the structural differences between the complexes with the activator and the inhibitor has been carried out by means of the study of the fluctuations of the corresponding Principal Components. Moreover, to calculate the binding free energy of the different complexes and to determine which residues of the peptide have the largest contribution to complex formation, MMPB/GBSA approaches are used. Results obtained in this work show differences in complexes with the activator and the inhibitor in structural and energetic terms, which can be used in the design of new molecules that could activate or inactivate pro-apoptotic Bak

Intra-abdominal pressure and its relationship with markers of congestion in patients admitted for acute decompensated heart failure

Systemic congestion is one of the mechanisms involved in acute decompensated heart failure (ADHF). Increased intra-abdominal pressure (IAP), elicited by abdominal congestion, has been related to acute kidney injury and prognosis. Nonetheless, the link between diuretic response, surrogate markers of congestion and renal function remains poorly understood. We measured IAP in 43 patients from a non-interventional, exploratory, prospective, single center study carried out in patients admitted for ADHF. IAP was measured with a calibrated electronic manometer through a catheter inserted in the bladder. Normal IAP was defined as 12 mmHg at 72 h. In patients with ADHF, higher IAP at admission is associated with poorer baseline renal function and impaired diuretic response. The persistence of IAP at 72 h above 12 mmHg associates to longer length of hospital stay and higher 1-year all-cause mortality

Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation

We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared the experimental results to density functional theory (DFT) calculations that included van der Waals corrections within the Tkatchenko-Scheffler approach. Both 2H-P and Cu-P adsorb with their center above a surface bridge site. Consistency is obtained between the experimental and DFT-predicted structural models, with a characteristic change in the corrugation of the four N atoms of the molecule's macrocycle following metalation. Interestingly, comparison with previously published data for cobalt porphine adsorbed on the same surface evidences a distinct increase in the average height of the N atoms above the surface through the series 2H-P, Cu-P, cobalt porphine. Such an increase strikingly anti-correlates the DFT-predicted adsorption strength, with 2H-P having the smallest adsorption height despite the weakest calculated adsorption energy. In addition, our findings suggest that for these macrocyclic compounds, substrate-to-molecule charge transfer and adsorption strength may not be univocally correlated

Caffeine Encapsulation in Metal Organic Framework MIL-53(Al) at Pilot Plant Scale for Preparation of Polyamide Textile Fibers with Cosmetic Properties

Currently in the marketplace, we can find clothing items able to release skin-friendly ingredients while wearing them. These innovative products with high-added value are based on microencapsulation technology. In this work, due to its lightness, flexibility, porosity, chemical affinity and adsorption capacity, metal-organic framework (MOF) MIL-53(Al) was the selected microcapsule to be synthesized at a large scale and subsequent caffeine encapsulation. The synthesis conditions (molar ratio of reactants, solvents used, reaction time, temperature, pressure reached in the reactor and activation treatment to enhance the encapsulation capacity) were optimized by screening various scaling-up reactor volumes (from lab-scale of 40 mL to pilot plant production of 3.75 L). Two types of Al salts (Al(NO3)3·9H2O from the original recipe and Al2(SO4)3 as commercial SUFAL 8.2) were employed. The liporeductor cosmetic caffeine was selected as the active molecule for encapsulation. Caffeine (38 wt %) was incorporated in CAF@MIL-53(Al) microcapsules, as analyzed by TGA and corroborated by GC/MS and UV-vis after additive extraction. CAF@MIL-53(Al) microcapsules showed a controlled release of caffeine during 6 days at 25 °C (up to 22% of the initial caffeine). These capsules were incorporated through an industrial spinning process (with temperatures up to 260 °C) to manufacture PA-6 fibers with cosmetic properties. Up to 0.7 wt % of capsules were successfully incorporated into the fibers hosting 1700 ppm of caffeine. Fabrics were submitted to scouring, staining, and washing processes, detecting the presence of caffeine in the cosmetic fiber. © 2022 The Authors. Published by American Chemical Society

Implicación de la congestión venosa sistémica en la insuficiencia cardíaca

Systemic venous congestion has gained significant importance in the interpretation of the pathophysiology of acute heart failure, especially in the development of renal function impairment during exacerbations. In this study, we review the concept, clinical characterisation and identification of venous congestion. We update current knowledge on its importance in the pathophysiology of acute heart failure and its involvement in the prognosis. We pay special attention to the relationship between abdominal congestion, the pulmonary interstitium as filtering membrane, inflammatory phenomena and renal function impairment in acute heart failure. Lastly, we review decongestion as a new therapeutic objective and the measures available for its assessment