Artificial neural network for the second virial coefficient of organic and inorganic compounds: An ANN for B of organic and inorganic compounds

An artificial neural network (ANN) to estimate the second virial coefficient, valid for organic and inorganic compounds, is presented. First, we statistically analyzed 6,531 experimental points, belonging to 234 fluids, collected from literature. The data were investigated with a factor analysis approach to identify the most significant parameters that influence the second virial coefficient. The factor analysis, combined with physical considerations, allowed to find four (T_r, T_c, P_c, ω) or five (μ_r) parameters as input variables for the ANN, according to the specific chemical family. The architecture of the proposed multi-layers perceptron (MLP) neural network consists of one input layer with five input variables (T_r, T_c, P_c, ω, μ_r), one output layer with one neuron (B) and two-hidden-layers with 19 neurons each. We trained, validated and tested several configurations of the neural network to obtain this network topology that minimizes the deviations between experimental and calculated points. Results show that the ANN is able to calculate the second virial coefficient with greater accuracy (RMSE?=?29.38?cm³/mol) than that of correlations available in literature. To identify the outliers and applicability domain of the proposed MLP neural network, an outlier diagnosis based on the Leverage approach was performed. This analysis shows that the model is statistically valid.     

Development of Potent Inhibitors of the Mycobacterium tuberculosis Virulence Factor Zmp1 and Evaluation of Their Effect on Mycobacterial Survival inside Macrophages

The enzyme Zmp1 is a zinc‐containing peptidase that plays a critical role in the pathogenicity of Mycobacterium tuberculosis. Herein we describe the identification of a small set of Zmp1 inhibitors based on a novel 8‐hydroxyquinoline‐2‐hydroxamate scaffold. Among the synthesized compounds, N‐(benzyloxy)‐8‐hydroxyquinoline‐2‐carboxamide ( 1 c ) was found to be the most potent Zmp1 inhibitor known to date, and its binding mode was analyzed both by kinetics studies and molecular modeling, identifying critical interactions of 1 c with the zinc ion and residues in the active site. The effect of 1 c on intracellular Mycobacterium survival was assayed in J774 murine macrophages infected with M. tuberculosis H37Rv or M. bovis BCG and human monocyte‐derived macrophages infected with M. tuberculosis H37Rv. Cytotoxicity and genotoxicity were also assessed. Overall, inhibitor 1 c displays interesting in vitro antitubercular properties worthy of further investigation.     

A remote scanning Raman spectrometer for in situ measurements of works of art

In conservation science, one of the main concerns is to extract information from an artistic surface without damaging it. Raman spectroscopy has emerged in recent years as a reliable tool for the non-destructive analysis of a wide range of inorganic and organic materials in works of art and archaeological objects. Nevertheless, the technique is still mainly limited to the analysis of micro-samples taken from artistic surfaces. The development of an instrument able to perform non-contact analysis of an area of a few square centimeters aims to further increase the employment of this technique. This paper describes the development of a prototype Raman scanning spectrometer based on a diode laser, a 2D scanning mirror stage and a custom optical system, which can map a surface of 6 cm in diameter at a working distance of 20 cm. The device exhibits collecting optics with a depth of field close to 6 cm, which makes the Raman system suitable for the analysis of non-flat surfaces and three-dimensional objects. In addition, the overall dimensions and weight of the instrument have been limited in order to make the device transportable and, in principle, usable for in situ measurements. Details on the design of the device, with particular emphasis on the collecting optical system, and on results of the characterization tests carried out to assess its performances are reported. Finally, an example of an application involving the identification of pigments from a model painting is presented.     

Exploiting OpenMP and OpenACC to accelerate a geometric approach to molecular docking in heterogeneous HPC nodes

The Journal of Supercomputing - In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used...     

Verifying data secure flow in AUTOSAR models

This paper presents an approach for enhancing the design phase of AUTOSAR models when security annotations are required. The approach is based on information flow analysis and abstract interpretation. The analysis evaluates the correctness of the model by assessing if the flow of data is secure with respect to causal data dependencies within the model. To find these dependencies an exhaustive search through the model would be required. Abstract interpretation is used as a trade-off between the precision and complexity of the analysis. The approach also provides annotated models without oversizing the set of annotations.     

An effective extension of the applicability of alignment-free biological sequence comparison algorithms with Hadoop

Alignment-free methods are one of the mainstays of biological sequence comparison, i.e., the assessment of how similar two biological sequences are to each other, a fundamental and routine task in computational biology and bioinformatics. They have gained popularity since, even on standard desktop machines, they are faster than methods based on alignments. However, with the advent of Next-Generation Sequencing Technologies, datasets whose size, i.e., number of sequences and their total length, is a challenge to the execution of alignment-free methods on those standard machines are quite common. Here, we propose the first paradigm for the computation of k-mer-based alignment-free methods for Apache Hadoop that extends the problem sizes that can be processed with respect to a standard sequential machine while also granting a good time performance. Technically, as opposed to a standard Hadoop implementation, its effectiveness is achieved thanks to the incremental management of a persistent hash table during the map phase, a task not contemplated by the basic Hadoop functions and that can be useful also in other contexts.     

From risk factors to detection and intervention: a practical proposal for future work on cyberbullying

While there is an increasing flow of media stories reporting cases of cyberbullying, particularly within online social media, research efforts in the academic community are scattered over different topics across the social science and computer science academic disciplines. In this work, we explored research pertaining to cyberbullying, conducted across disciplines. We mainly sought to understand scholarly activity on intelligence techniques for the detection of cyberbullying when it occurs. Our findings suggest that the vast majority of academic contributions on cyberbullying focus on understanding the phenomenon, risk factors, and threats, with the prospect of suggesting possible protection strategies. There is less work on intelligence techniques for the detection of cyberbullying when it occurs, while currently deployed algorithms seem to detect the problem only up to some degree of success. The article summarises the current trends aiming to encourage discussion and research with a new scope; we call for more research tackling the problem by leveraging statistical models and computational mechanisms geared to detect, intervene, and prevent cyberbullying. Coupling intelligence techniques with specific web technology problems can help combat this social menace. We argue that a multidisciplinary approach is needed, with expertise from human–computer interaction, psychology, computer science, and sociology, for current challenges to be addressed and significant progress to be made.     

Energy-optimal collaborative file distribution in wired networks

The impact of the ICT sector in worldwide power consumption is an increasing concern, motivating the research community to devote an important effort to define novel energy efficient networking solutions. Despite file distribution is responsible for a major portion of the current Internet traffic, little effort has been dedicated to address the issue of its energy efficiency so far. Most of the previous literature focuses on optimizing the download time of file distribution schemes (e.g. centralized server-based or distributed peer-to-peer solutions) while it is yet unclear how to optimize file distribution schemes from the point of view of energy consumed. In this paper, we present a general modelling framework to analyze the energy consumption of file distribution systems. First, we show that the general problem of minimizing energy consumption in file distribution is NP-hard. Then, for restricted versions of the problem, we establish theoretical bounds to minimal energy consumption. Furthermore, we define a set of optimal algorithms for a variety of system settings, which exploit the service capabilities of hosts in a P2P fashion. We show that our schemes are capable of reducing at least 50 % of the energy consumed by traditional (yet largely used) centralized distribution schemes even when considering effects such as network congestion and heterogeneous access speed across nodes.     

Ultrastructural characteristics of ovine bone marrow‐derived mesenchymal stromal cells cultured with a silicon stabilized tricalcium phosphate bioceramic

Bioceramics are being used in experimental bone engineering application in association with bone marrow derived mesenchymal stem cells (BM‐MSCs) as a new therapeutic tool, but their effects on the ultrastructure of BM‐MSCs are yet unknown. In this study we report the morphological features of ovine (o)BM‐MSCs cultured with Skelite, a resorbable bioceramic based on silicon stabilized tricalcium phosphate (SiTCP), able to promote the repair of induced bone defect in sheep model. oBM‐MSCs were isolated from the iliac crest, cultured until they reached near‐confluence and incubated with SiTCP. After 48 hr the monolayers were highly damaged and only few cells adhered to the plastic. Thus, SiTCP was removed, and after washing the cells were cultured until they became confluent. Then, they were trypsinizated and processed for transmission electron microscopy (TEM) and RT‐PCR analysis. RT‐PCR displayed that oBM‐MSCs express typical surface marker for MSCs. TEM revealed the presence of electron‐lucent cells and electron‐dense cells, both expressing the CD90 surface antigen. The prominent feature of electron‐lucent cells was the concentration of cytoplasmic organelles around the nucleus as well as large surface blebs containing glycogen or profiles of endoplasmic reticulum. The dark cells had a multilocular appearance by the presence of peripheral vacuoles. Some dark cells contained endocytic vesicles, lysosomes, and glycogen aggregates. oBM‐MSCs showed different types of specialized interconnections. The comparison with ultrastructural features of untreated oBM‐MSCs suggests the light and dark cells are two distinct cell types which were differently affected by SiTCP bioceramic. Skelite cultured ovine BM‐MSCs display electron‐dense and electron‐lucent cells which are differently affected by this bioceramic. This suggests that they could play a different role in bioceramic based therapy.     

Development of a toughened DGEBS/DDS system toward improved thermal and mechanical properties by the addition of a tetrafunctional epoxy resin and a novel thermoplastic

It was the object of the present article to discuss the effect of the addition of a tetrafunctional resin, namely, tetraglycidyl‐4,4′‐diaminodiphenylmethane (TGDDM), and of a novel 40:60 polyethersulfone:polyetherethersulfone (PES:PEES) copolymer on a blend constituted by a difunctional resin, diglycidyl ether of bisphenol S (DGEBS), and an aromatic ammine, 4,4′‐diaminodiphenylsulfone (4,4′DDS). The formulated blends were fully characterized in terms of the morphology and the viscoelastic and mechanical properties. The modification by the tetrafunctional resin was proved to be a useful means to improve the glass transition temperature and, therefore, to widen the range of the working temperature. The addition of the novel copolymer resulted in a marked increase in toughness without negatively affecting the thermal and elastic properties of the blend. TEM analysis, despite the high amount of thermoplastic used, showed a homogeneous morphology that would lead to the conclusion of the existence of a full‐IPN network. Moisture‐uptake experiments were conducted both on the blend and on the resins on their own. It was shown that the combination of the difunctional resin with the tetrafunctional led to a decrease of the percent of the water absorbed. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 89: 268–273, 2003