A Coarse-grained model for diffusion in zeolites based on clustering of short MD trajectories

Zeolites form a class of microporous aluminosilicates of great interest due to their multifarious applications in industry and everyday life. Their porous structure allows small molecules to be adsorbed and to diffuse inside crystals, and depending on the zeolite type and on the diffusant species a variety of behaviours is possible. Molecular Dynamics is now widely used in order to understand the microscopic mechanisms of adsorption and diffusion occurring within these materials as well as in MOFs and ZIFs. A major drawback of MD for this kind of systems is its high computational cost, so that coarse-grained methods, speeding up simulations without losing the essential features of dynamics, are valuable tools for exploring the behaviour of guest molecules on time and space scales hardly, if at all, reachable with ordinary MD. The first step in our proposed method is the clustering of MD trajectories to obtain a discretized version of the motion of adsorbed molecules within the zeolite. Each pore in the aluminosilicate is partitioned in a number of regions and each point in the original trajectory is mapped to the proper region based on a distance criterion. The regions correspond roughly to the main basins in the potential energy surface (PES)

Il cgml: una soluzione basata su xml per la rappresentazione di mappe vettoriali su dispositivi mobili

L’evoluzione tecnologica dei dispositivi mobili, in termini di potenza di calcolo, capacità di visualizzazione e memorizzazione, e il proliferare di sistemi di connessione a banda larga su rete locale wireless (WiFi) e cellulare (UMTS), permette la gestione di dati complessi quali le mappe vettoriali e l’accesso ai Location Based Service (LBS) per mezzo di un telefono cellulare o un palmare. L’uso di linguaggi XML nel settore dei LBS condiziona la struttura delle funzionalità e dei dati ma garantisce l’interoperabilità dei servizi. Un esempio è il linguaggio GML (Geographic Markup Language) standard de facto nello scambio dei dati tra sistemi GIS e nella rappresentazione dell’informazione geografica. Il GML non è orientato alla rappresentazione di mappe vettoriali, è quindi necessario trasformarlo in un altro linguaggio XML, ad esempio il linguaggio grafico SVG (Scalable Vector Graphics). Per evitare la separazione tra il dato geografico (GML) e la sua visualizzazione (Mobile SVG) ma usando comunque le mappe vettoriali su dispositivi mobili, abbiamo definito il cGML (compact Geographic Markup Language). La rappresentazione di un dato tramite cGML è una mappa vettoriale e come tale può essere utilizzata nella presentazione grafica, ma allo stesso momento è anche un contenitore di insiemi di dati geo-riferiti, omogenei per semantica, utilizzabili in elaborazioni locali sul dispositivo mobile.Enhanced mobile device performances, in terms of CPU power, memory capacity, display capabilities and adoption of wideband connectivity based on local wireless (WiFi) and cellular (UMTS) networks, bring interactive mapping and access to Location Based Services (LBS) to mobile phones and PDAs. The use of XML language in the LBS influences data structure, functionalities and performances; although it could be time and memory expensive, it guarantees service interoperability. The GML language (Geographic Markup Language) is "de facto" standard in data exchanging between Geographic Information Systems. The GML has not been designed to represent vector map: it has to be transformed into another XML language, for example the graphical-oriented XML language Mobile SVG. To avoid the separation between the geographic data (GML) and its visualization (Mobile SVG), keeping vector mapping on mobile devices, we have designed the cGML (compact Geographic Markup Language). The data encoded using cGML is a vector map, so that it can be used in the graphic representation, but at the same time it is a container of geographical related data set, homogenous for semantic and usable in local processing on the mobile device

The cgml: a xml language for mobile cartography

Increasing processing power and storage capabilities encourage systematic adoption of high-end mobile devices, such as programmable cellular phones and wireless-enabled PDA to implement new exciting applications. The performances of modern mobile devices are bringing innovative scenarios, based on position awareness and ambient intelligence paradigms. The market is moving from old 'Wireless Applications' approach to Mobile Computing, which aims to exploit mobile host capabilities. This paper presents the compact Geographic Markup Language (cGML), an XML-based language defined to enable design and development of LBS applications specific for mobile devices, and an example of client-server architecture using it

Compact gml: merging mobile computing and mobile cartography

The use of portable devices is moving from "Wireless Applications", typically implemented as browsing-on-the-road, to "Mobile Computing", which aims to exploit increasing processing power of consumer devices. As users get connected with smartphones and PDAs, they look for geographic information and location-aware services. While browser-based approaches have been explored (using static images or graphics formats such as Mobile SVG), a data model tailored for local computation on mobile devices is still missing. This paper presents the Compact Geographic Markup Language (cGML) that enables design and development of specific purpose GIS applications for portable consumer devices where a cGML document can be used as a spatial query result as well

A Fatal Case of Metastatic Pulmonary Calcification during the Puerperium

We present an unusual case of a fatal respiratory failure in a young woman developed two weeks after she gave birth at home. Circumstantial and clinical features of the case were strongly suggestive for a ‘classical’ septic origin of the respiratory symptoms. Autopsy, together with histopathological and immunohistochemical analyses allowed demonstrating a massive calcium redistribution consisting of an important osteolysis, especially from cranial bones and abnormal accumulation in lungs and other organs. Such physiopathology was driven by a primary hyperparathyroidism secondary to a parathyroid carcinoma as demonstrated by immunohistochemistry. This very rare case is furthermore characterised by a regular pregnancy course, ended with the birth of a healthy new-born. A complex interaction between pregnancy physiology and hyperparathyroidism might be hypothesised, determining the discrepancy between the relative long period of wellness and the tumultuous cascade occurred in the puerperium

Single Crystal Sn-Based Halide Perovskites

Sn-based halide perovskites are expected to be the best replacement for toxic lead-based counterparts, owing to their similar ionic radii and the optimal band gap for use in solar cells, as well as their versatile use in light-emitting diodes and photodetection applications. Concerns, however, exist about their stability under ambient conditions, an issue that is exacerbated in polycrystalline films because grain boundaries present large concentrations of defects and act as entrance points for oxygen and water, causing Sn oxidation. A current thriving research area in perovskite materials is the fabrication of perovskite single crystals, promising improved optoelectronic properties due to excellent uniformity, reduced defects, and the absence of grain boundaries. This review summarizes the most recent advances in the fabrication of single crystal Sn-based halide perovskites, with emphasis on synthesis methods, compositional engineering, and formation mechanisms, followed by a discussion of various challenges and appropriate strategies for improving their performance in optoelectronic applications

Predicting potentially pathogenic effects of hRPE65 missense mutations: a computational strategy based on molecular dynamics simulations

The human retinal pigment epithelium-specific 65-kDa protein (hRPE65) plays a crucial role within the retinoid visual cycle and several mutations affecting either its expression level or its enzymatic function are associated with inherited retinal diseases such as Retinitis Pigmentosa. The gene therapy product voretigene neparvovec (Luxturna) has been recently approved for treating hereditary retinal dystrophies; however, the treatment is currently accessible only to patients presenting confirmed biallelic mutations that severely impair hRPE65 function, and many reported hRPE65 missense mutations lack sufficient evidences for proving their pathogenicity. In this context, we developed a computational approach aimed at evaluating the potential pathogenic effect of hRPE65 missense variants located on the dimerisation domain of the protein. The protocol evaluates how mutations may affect folding and conformation stability of this protein region, potentially helping clinicians to evaluate the eligibility for gene therapy of patients diagnosed with this type of hRPE65 variant of uncertain significance