The preferential binding of anions and cations in aqueous solutions of the ionic liquids (ILs) 1-butyl- 3-methylimidazolium ([C₄mim]⁺) and 1-ethyl-3-methylimidazolium ([C₂mim]⁺) chloride and dicyanamide (dca^-) with the small alpha-helical protein Im7 was investigated using a combination of differential scanning calorimetry, NMR spectroscopy and molecular dynamics (MD) simulations. Our results show that direct ion interactions are crucial to understand the effects of ILs on the stability of proteins and that an anion effect is dominant. We show that the binding of weakly hydrated anions to positively charged or polar residues leads to the partial dehydration of the backbone groups, and is critical to control stability, explaining why dca^- is more denaturing than Cl^-. Direct cation–protein interactions also mediate stability; cation size and hydrophobicity are relevant to account for destabilisation as shown by the effect of [C₄mim]⁺ compared to [C₂mim]⁺. The specificity in the interaction of IL ions with protein residues established by weak favourable interactions is confirmed by NMR chemical shift perturbation, amide hydrogen exchange data and MD simulations. Differences in specificity are due to the balance of interaction established between ion pairs and ion-solvent that determine the type of residues affected. When the interaction of both cation and anion with the protein is strong the net result is similar to a non-specific interaction, leading ultimately to unfolding. Since the nature of the ions is a determinant of the level of interaction with the protein towards denaturation or stabilisation, ILs offer a unique possibility to modulate protein stabilisation or even folding events.

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Spreadsheets are being used with many different purposes that range from toy applications to complete information systems. In any of these cases, they are often used as data repositories that can grow significantly. As the amount of data grows, it also becomes more difficult to extract concrete information out of them. This paper focuses on the problem of spreadsheet querying. In particular, we propose an expressive and composable technique where intuitive queries can be defined. Our approach builds on a model-driven spreadsheet development environment, and queries are expressed referencing entities in the model of a spreadsheet instead of in its actual data. Finally, the system that we have implemented relies on Google's query function for spreadsheets.

This paper presents a tool, named QUERYSHEET, to query spreadsheets. We defined a language to write the queries, which resembles SQL, the language to query databases. This allows to write queries which are more related to the spreadsheet content than with current approaches.

Let k be a positive integer and G be a k-connected graph. An edge-coloured path is rainbow if its edges have distinct colours. The rainbow k-connection number of G, denoted by rc_k(G), is the minimum number of colours required to colour the edges of G so that any two vertices of G are connected by k internally vertex-disjoint rainbow paths. The function rc_k(G) was first introduced by Chartrand, Johns, McKeon, and Zhang in 2009, and has since attracted considerable interest. In this paper, we consider a version of the function rc_k(G) which involves vertex-colourings. A vertex-coloured path is vertex-rainbow if its internal vertices have distinct colours. The rainbow vertex k-connection number of G, denoted by rvc_k(G), is the minimum number of colours required to colour the vertices of G so that any two vertices of G are connected by k internally vertex-disjoint vertex-rainbow paths. We shall study the function rvc_k(G) when G is a cycle, a wheel, and a complete multipartite graph. We also construct graphs G where rc_k(G) is much larger than rvc_k(G) and vice versa so that we cannot in general bound one of rc_k(G) and rvc_k(G) in terms of the other.

A new taxon of diplodocid sauropod, Kaatedocus siberi gen. et sp. nov., is recognized based on well-preserved cervical vertebrae and skull from the Morrison Formation (Kimmeridgian, Late Jurassic) of northern Wyoming, USA. A phylogenetic analysis places it inside Diplodocinae (Sauropoda: Flagellicaudata: Diplodocidae), as a sister taxon to a clade uniting Tornieria africana and the classical diplodocines Barosaurus lentus and Diplodocus. The taxon is diagnosed by a unique combination of plesiomorphic and derived traits, as well as the following unambiguous autapomorphies within Diplodocidae: frontals separated anteriorly by a U-shaped notch; squamosals restricted to the post-orbital region; presence of a postparietal foramen; a narrow, sharp and distinct sagittal nuchal crest; the paired basal tuber with a straight anterior edge in ventral view; anterior end of the prezygapophyses of mid- and posterior cervical vertebrae is often an anterior extension of the pre-epipophysis, which projects considerably anterior to the articular facet; anterodorsal corner of the lateral side of the posterior cervical vertebrae marked by a rugose tuberosity; posterior margin of the prezygapophyseal articular facet of posterior cervical vertebrae bordered posteriorly by conspicuous transverse sulcus; posterior cervical neural spines parallel to converging. The inclusion of K. siberi and several newly described characters into a previously published phylogenetic analysis recovers the new taxon as basal diplodocine, which concurs well with the low stratigraphical position of the holotype specimen. Dinheirosaurus and Supersaurus now represent the sister clade to Apatosaurus and Diplodocinae and therefore the most basal diplodocid genera. The geographical location in the less known northern parts of the Morrison Fm., where K. siberi was found, corroborates previous hypotheses on faunal provinces within the formation. The probable subadult ontogenetic stage of the holotype specimen allows analysis of ontogenetic changes and their influence on diplodocid phylogeny.

Non-catalytic cellulosomal carbohydrate-binding modules (CBMs) are responsible for increasing the catalytic efficiency of cellulosic enzymes by selectively putting the substrate (a wide range of poly- and oligosaccharides) and enzyme into close contact. In the present work we carried out an atomistic rationalization of the molecular determinants of ligand specificity of a family 11 CBM from thermophilic C. thermocellum (CtCBM11), based on a NMR and molecular modeling approach. We have determined the NMR solution structure of CtCBM11 at 25 and 50 ºC and derived information on the residues of the protein involved in ligand recognition and on the influence of the length of the saccharide chain on binding. We obtained models of the CtCBM11/cellohexaose and CtCBM11/cellotetraose complexes by docking in accordance with the NMR experimental data. Specific ligand/protein CH-π and Van der Waals interactions were found to be determinant for the stability of the complexes and for defining specificity. Using the order parameters derived from backbone dynamics analysis in the presence and absence of ligand and at 25 and 50 ºC, we determined that the protein’s backbone conformational entropy is slightly positive. This data in combination with the negative binding entropy calculated from ITC studies supports a selection mechanism where a rigid protein selects a defined oligosaccharide conformation.

This work aimed to study the effect of different pre-treatments applied to a potato peel residue, in a thermophilic Anaerobic Digestion (AD) process. All samples were subjected to a mechanical pre-treatment through milling to a particle size below 2 mm. The thermal pre-treatments applied consisted of autoclaving the residue at a gauge pressure of 1.2 bar, under a temperature of 122°C, and for 20, 35 and 55 minutes: assays E122.20, E122.35 and E122.55, respectively. The control assay was performed on a ground residue, which was not submitted to any thermal pre-treatment. All pre-treated residues were subjected to an AD process in a CSTR reactor at 49±1°C. The experimental data showed that the highest methane percentages were very similar (about 92% v/v) for all samples submitted to the thermal pre-treatments. For the control assay, the highest percentage of methane was 87.9% (v/v). The highest biogas yields were recorded in the trial E122.35 (646±50 cm3.g-1 CODremoved), against only 250±20 cm3.g-1 CODremoved for the control assay. The highest biogas yields for VSremoved were attained in the assays E122.55 and E122.35, with values of 646±48 cm3.g-1 VSremoved and 634±59 cm3.g-1 VSremoved, respectively. Globally, the yields registered for the assay E122.35 were similar to those determined in the assay E122.55. Due to the lower energy consumption during the pre-treatment performed in the assay E122.35, this was considered to be the most suitable pre-treatment for this type of residue.

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The Late Triassic (ca. 237-201.5 million years ago) was a transitional interval in the evolution of terrestrial ecosystems, during which ‘modern’ clades such as archosaurs and mammals were radiating while ‘archaic’ groups such as temnospondyl amphibians and basal synapsids remained abundant. Little is known about the Triassic terrestrial (nonmarine) vertebrates of the Iberian Peninsula. The Algarve Basin of southern Portugal is an extensional rift basin formed during the breakup of Pangaea, which is filled with terrestrial, lacustrine, and marginal marine siliciclastics of the Grés de Silves Formation, interbedded with CAMP basalts that mark the end-Triassic extinction (radioisotopically dated to ~198-201.5 Ma). Since 2009, our field project in the Algarve has discovered numerous vertebrate specimens within the Grés de Silves, including a monodominant bonebed containing hundreds of specimens of metoposaurids, a peculiar group of temnospondyls that filled crocodile-like predatory niches in lacustrine and fluvial environments. These specimens appear to belong to a new species of Metoposaurus, similar to M. diagnosticus and M. krasiejowensis from central Europe but possessing several putative autapomorphies of the braincase and lower jaw. We also discovered a mandible of a phytosaur, the first specimen of these long-snouted, semi-aquatic archosauriforms from the Iberian Peninsula. These discoveries of characteristic Carnian Norian taxa indicate that the fossil-bearing portion of the Grés de Silves is Late Triassic in age, and provide further evidence that metoposaurids and phytosaurs commonly occurred together in low palaeolatitudes during this time.

This work presents a multi-objective optimization methodology that accounts for economic, environmental and social concerns in a supply chain with reverse flows. Environmental impact assessment is considered through the use of Recipe 2008. A social benefit indicator is developed where the creation of employment in less developed regions is preferred. The multi-objective approach is used to reach a solution of compromise between the three sustainability pillars. The model is applied to a case study developed in collaboration with a Portuguese company, leader in battery production.

We report here the addition of two rare mosasaur taxa to the Maastrichtian marine amniote fauna of Angola. The new specimens include a dentary fragment referable to the large carnivore Prognathodon saturator and an isolated tooth of the small durophage Carinodens belgicus. Both were recovered from Maastrichtian outcrops in southern Angola in 2011. Additionally, a complete posterior mandibular unit of a large mosasaur from the type Maastrichtian of The Netherlands, collected some time prior to 1879 and previously identified as ‘Mosasaurus giganteus’, is described and reassigned here to Prognathodon saturator; historical issues surrounding the taxonomic attribution of this specimen are clarified. The new material extends the known geographic distribution of Prognathodon saturator and Carinodens belgicus.

A rapidly changing market leads to software systems with highly volatile requirements. In many cases, new demands in software can often be met by extending the functionality of systems already in operation. By modularizing volatile requirements that can be altered at the client’s initiative or according to market demands, we can build a stepping-stone for management of requirements change. The volatility must be managed in a way that reduces the time and costs associated with updating a system to meet the new requirements. In this chapter, we present an approach for handling volatile concerns during early life cycle software modeling. The key insight is that techniques for aspect-oriented software development can be applied to modularize volatility and to weave volatile concerns into the base software artifacts.

The notion of service-enhanced product brings new perspectives for value creation and differentiation in manufacturing. The existence of complex and highly customized products, the inclusion of business services that add value to the product typically require the collaboration of multiple stakeholders. It is natural that each stakeholder has its own set of values and preferences and as a result, conflicts among them might emerge due to some values misalignment. Therefore, the Value System Alignment assessment should be included when selecting partner for the formation of long-term collaborative networks for the operation and management of the product life-cycle. This paper presents the implementation of a Value System alignment assessment model, as a component of the cloud-based collaborative environment designed to support a mix of collaborative enterprise networks involved in the solar energy sector.