Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics

The different steps of the dehalogenation reaction carried out by LinB on three different substrates have been characterized using a combination of quantum mechanical calculations and molecular dynamics simulations. This has allowed us to obtain information in atomic detail about each step of the reaction mechanism, that is, substrate entrance and achievement of the near-attack conformation, transition state stabilization within the active site, halide stabilization, water molecule activation and subsequent hydrolytic attack on the ester intermediate with formation of alcohol, and finally product release. Importantly, no bias or external forces were applied during the whole procedure so that both intermediates and products were completely free to sample configuration space in order to adapt to the plasticity of the active site and/or search for an exit. Differences in substrate reactivity were found to be correlated with the ease of adopting the near-attack conformation and two different exit pathways were found for product release that do not interfere with substrate entrance. Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal modes.     

Information systems for enhancing social experience in a conference context: A sensor based approach

We combine Auto Identification and Web technologies in an extensible on-site event support system for enhancing experience of conference organizers as well as participants. Our system enables users to authenticate themselves using RFID badges and to access interactive, Web-based services via a touchscreen PC. The developed services aim at supporting social interactions of participants, and thus validate the promising usage directions of the combination of offline social networks and the online social Web. The main hypothesis of our work is that: ??A sensor based information system can truly enhance social conference experience.?? Technically, we have investigated employment of Web 2.0 technologies in social, sensor and mobile technologies enabled systems at conferences and events. This article gives an overview of the overall system and its evaluation via a user survey and usage log data collected during the Extended Semantic Web Conference (ESWC) 2010 and similar international conferences, altogether with several hundred participants.     

A Mixed Closure-CSP Method for Solving Scheduling Problems

Scheduling problems can be viewed as a set of temporal metric and disjunctive constraints and so they can be formulated in terms of CSP techniques. In the literature, there are CSP-based methods which sequentially interleave search efforts with the application of consistency enforcing mechanisms and variable/ordering heuristics. Therefore, the number of backtrackings needed to obtain a solution is reduced. In this paper, we propose a new method that effectively integrates the CSP process into a limited closure process: not by interleaving them but rather as a part of the same process. Such an integration allows us to define more informed heuristics. These heuristics are used to limit the complete closure process to a maximum number of disjunctions, thereby reducing its complexity while at the same time reducing the search space. Some open disjunctive solutions can be maintained in the CSP process, limiting the number of backtrackings necessary, and avoiding having to know all the problem constraints in advance. Our experiments with flow-shop and job-shop instances show that this approach obtains a feasible solution/optimal solution without having to use backtracking in most cases. We also analyze the behaviour of our algorithm when some constraints are known dynamically and we demonstrate that it can provide better results than a pure CSP process.     

A Lagrange duality characterisation for stability under arbitrary switching in switched positive linear systems

The present communication is concerned with uniform exponential stability, under arbitrary switching, in discrete-time switched positive linear systems. Lagrange duality is used in order to obtain a new characterisation for uniform exponential stability which is in terms of sets of inequalities involving each of the matrices that represent the modes of the system. These sets of inequalities are shown to generalise the classical linear Lyapunov inequality that characterises, in positive matrices, the property of being Schur. Each solution to these sets of inequalities is shown to provide a representation, in terms of a number of linear functionals, for a common Lyapunov function for the switched positive linear system. A result is further presented which conveys to, a conservative upper bound on the minimum required number of linear functionals (in the above mentioned representation), and also to a method for computing them. Our proof for the aforementioned characterisation is based on another (equivalent) characterisation, in terms of the solvability of a dynamic programming equation associated to the switched positive linear system, which is also reported in the paper. In particular, it is shown that the associated dynamic programming equation has at most one solution. And this solution is shown to be convex, monotonic, positively homogeneous, and it yields a common Lyapunov function for the switched positive linear system.     

Reduction of the Nitrate Content in Baby Spinach Leaves by Vacuum Impregnation with Sucrose

Vacuum impregnation (VI) has been widely utilized as a pre-treatment method prior to, e.g., the minimal processing, freezing, or drying of foods. In many cases, VI has been used to focus on the enrichment of fruits and vegetables with probiotics or micronutrients, texture enhancement, the modification of the sensory attributes, and extension of shelf life by pH reduction. However, little attention has been paid to the exploration of the metabolic consequences of VI that could lead to changes in the quality characteristics of plant tissues. Since nitrate has long been discussed as a compound that is harmful to human health, the aim of this investigation was to reduce the nitrate content in spinach leaves by feeding sucrose into the tissue using VI. The leaves, either non-treated or treated with VI, were stored under saturated humidity conditions and in darkness at 8 °C, for up to 72 h. VI-treated leaves showed a remarkable reduction in nitrate content as compared to the non-treated samples. Upon storage, sucrose was reduced, indicating that this sugar had been respired and had induced metabolization of the stored nitrate. The nitrite content of the treated leaves was unaffected, proving that this toxic compound was not accumulated in the baby spinach leaves upon external sucrose feeding.     

Biohybrid Bovine Bone Matrix for Controlled Release of Mesenchymal Stem/Stromal Cell Lyosecretome: A Device for Bone Regeneration

SmartBone^® (SB) is a biohybrid bone substitute advantageously proposed as a class III medical device for bone regeneration in reconstructive surgeries (oral, maxillofacial, orthopedic, and oncology). In the present study, a new strategy to improve SB osteoinductivity was developed. SB scaffolds were loaded with lyosecretome, a freeze-dried formulation of mesenchymal stem cell (MSC)-secretome, containing proteins and extracellular vesicles (EVs). Lyosecretome-loaded SB scaffolds (SBlyo) were prepared using an absorption method. A burst release of proteins and EVs (38% and 50% after 30 min, respectively) was observed, and then proteins were released more slowly with respect to EVs, most likely because they more strongly adsorbed onto the SB surface. In vitro tests were conducted using adipose tissue-derived stromal vascular fraction (SVF) plated on SB or SBlyo. After 14 days, significant cell proliferation improvement was observed on SBlyo with respect to SB, where cells filled the cavities between the native trabeculae. On SB, on the other hand, the process was still present, but tissue formation was less organized at 60 days. On both scaffolds, cells differentiated into osteoblasts and were able to mineralize after 60 days. Nonetheless, SBlyo showed a higher expression of osteoblast markers and a higher quantity of newly formed trabeculae than SB alone. The quantification analysis of the newly formed mineralized tissue and the immunohistochemical studies demonstrated that SBlyo induces bone formation more effectively. This osteoinductive effect is likely due to the osteogenic factors present in the lyosecretome, such as fibronectin, alpha-2-macroglobulin, apolipoprotein A, and TGF-β.     

Postharvest performance of fresh‐cut ‘Big Top’ nectarine as affected by dipping in chemical preservatives and packaging in modified atmosphere

Fresh‐cut ‘Big Top’ nectarines were dipped in 2% (w/v) ascorbic acid–1% (w/v) calcium lactate and stored at 4 °C for up to 12 days in 10 kPa O₂‐ and 10 kPa CO₂‐modified atmosphere packaging (MAP). The used microperforated plastic film allowed O₂ and CO₂ concentrations to reach steady values from the fifth day in storage onwards. Samples stored in MAP after chemical dipping showed the highest visual quality score, slight browning symptoms, increment in firmness and very low ethanol and acetaldehyde content. The chemical dipping also increased antioxidant capacity, probably due to the effect of ascorbic acid. The results suggested that the control of yeasts was mainly exerted by MAP, whereas only a slight effect was achieved by the chemical dipping. Therefore, MAP plus ascorbic acid/calcium lactate dipping was the best combination to preserve phytochemical content, antioxidant capacity and microbiological safety of fresh‐cut nectarines during storage.     

Classification of drivers for industrial energy efficiency and their effect on the barriers affecting the investment decision-making process

Industrial energy efficiency represents a priority for European industrial competitiveness. Many studies offer contributions providing evidence of the existence of driving forces supporting the adoption of energy efficiency measures, but a structured approach to drivers for industrial energy efficiency is still lacking. Therefore, in the present study, we propose a definition of drivers, making emphasis on the industrial decision-maker perspective, that is needed for their classification here proposed. Focus is given to point out the difference between internal and external drivers, highlighting the major stakeholders responsible for their promotion. Drivers are further categorized into: regulatory, economic, informative, and vocational training. Moreover, we propose a framework describing the effect of drivers on barriers in the decision-making process, as well as a preliminary identification of the major stakeholders to promote drivers. The study opens several opportunities for further research in the area of industrial energy efficiency.