GTI-space : the space of generalized topological indices

A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way. Thisapproach defines a GTI-space from which both simple and composite TIs represent particular subspaces. Accordingly, simple TIs such as Wiener, Balaban, Zagreb, Harary and Randićconnectivity indices are expressed by means of the same GTI representation introduced for composite TIs such as hyper-Wiener, molecular topological index (MTI), Gutman index andreverse MTI. Using GTI-space approach we easily identify mathematical relations between some composite and simple indices, such as the relationship between hyper-Wiener and Wiener index and the relation between MTI and first Zagreb index. The relation of the GTI space with the sub-structural cluster expansion of property/activity is also analysed and some routes for the applications of this approach to QSPR/QSAR are also given

Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges

Computer simulations of biomolecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in biomolecular systems and are therein described by atomic point charges. In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). To account for polarization effects, the charges were derived from the solute’s electron density computed with an implicit solvent model, and the energy required to polarize the solute was added to the free energy cycle. The calculated hydration free energies were analyzed with an error model, revealing systematic errors associated with specific functional groups or chemical elements. The best agreement with the experimental data is observed for the AM1-BCC and the MBIS atomic charge methods. The latter includes the solvent polarization and presents a root-mean-square error of 2.0 kcal mol–1 for the 613 organic molecules studied. The largest deviation was observed for phosphorus-containing molecules and the molecules with amide, ester and amine functional groups

Accessible opera : overcoming linguistic and sensorial barriers

The desire to make media available for all has been rapidly accepted and implemented by most European countries. Opera, as one of the many audiovisual representations, also falls under the category of production which needs to be made accessible and this article aims to analyse how opera has gone through a complete transformation to become a cultural event for all, overcoming not only linguistic but also sensorial barriers. The first part of the article analyses the various forms of translation associated with opera and the main challenges they entail. The second presents different systems used to make opera accessible to the sensorially challenged, highlighting their main difficulties. Examples from research carried out at the Barcelona's Liceu opera house are presented to illustrate various modalities, especially audio description. All in all, it is our aim to show how translated-related processes have made it possible to open opera to a wider audience despite some initial reluctance

Terminological challenges in the translation of science documentaries: a case-study

This article aims to describe some of the main terminological problems audiovisual translators have to face when dealing with the translation of science documentaries, specifically in the English-Catalan combination. The first section of the article presents some theoretical concepts which underlie this research and which are taken, for the most part, from Cabré's Communicative Theory of Terminology. Then, specific terminological problems audiovisual translators have to solve are described using the data provided by a corpus of four science documentaries lasting approximately 50 minutes each. These challenges include identifying a term, understanding a term, finding the right equivalent, dealing with the absence of an adequate equivalent, solving denominative variations, choosing between in vivo and in vitro terminology, and overcoming mistranscriptions

Investigating potential planetary nebula/cluster pairs

Fundamental parameters characterizing the end-state of intermediate-mass stars may be constrained by discovering planetary nebulae (PNe) in open clusters (OCs). Cluster membership may be exploited to establish the distance, luminosity, age, and physical size for PNe, and the intrinsic luminosity and mass of its central star. Four potential PN-OC associations were investigated, to assess the cluster membership for the PNe. Radial velocities were measured from intermediate-resolution optical spectra, complemented with previous estimates in the literature. When the radial velocity study supported the PN/OC association, we analyzed if other parameters (e.g., age, distance, reddening, central star brightness) were consistent with this conclusion. Our measurements imply that the PNe VBe3 and HeFa1 are not members of the OCs NGC5999 and NGC6067, respectively, and likely belong to the background bulge population. Conversely, consistent radial velocities indicate that NGC2452/NGC2453 could be associated, but our results are not conclusive and additional observations are warranted. Finally, we demonstrate that all the available information point to He2-86 being a young, highly internally obscured PN member of NGC4463. New near-infrared photometry acquired via the Vista Variables in the Via Lactea ESO public survey was used in tandem with existing UBV photometry to measure the distance, reddening, and age of NGC4463, finding d=1.55+-0.10 kpc, E(B-V)=0.41+-0.02, and tau=65+-10 Myr, respectively. The same values should be adopted for the PN if the proposed cluster membership will be confirmed.Comment: Accepted for publication in A&

Does the age of fine root carbon indicate the age of fine roots in boreal forests?

To test the reliability of the radiocarbon method for determining root age, we analyzed fine roots (originating from the years 1985 to 1993) from ingrowth cores with known maximum root age (1 to 6 years old). For this purpose, three Scots pine (Pinus sylvestris L.) stands were selected from boreal forests in Finland. We analyzed root 14C age by the radiocarbon method and compared it with the above-mentioned known maximum fine root age. In general, ages determined by the two methods (root 14C age and ingrowth core root maximum age) were in agreement with each other for roots of small diameter (<0.5mm). By contrast, in most of the samples of fine roots of larger diameter (1.5-2mm), the 14C age of root samples of 1987-89 exceeded the ingrowth core root maximum age by 1-10 years. This shows that these roots had received a large amount of older stored carbon from unknown sources in addition to atmospheric CO2 directly from photosynthesis. We conclude that the 14C signature of fine roots, especially those of larger diameter, may not always be indicative of root age, and that further studies are needed concerning the extent of possible root uptake of older carbon and its residence time in roots. Keywords: fine root age, Pinus sylvestris, radiocarbon, root carbon, ingrowth cores, tree ringPeer reviewe

Improving dental service utilization rate using a proactive telephone-based scheduling strategy in primary healthcare

Indexación: Scopus.Objective: To determine the effect of a proactive telephone-based scheduling strategy to improve dental service utilization rate in primary healthcare. Material and Methods: A retrospective study was carried out based on the dental appointments’ records of a primary healthcare center before-strategy and after-strategy periods. The variables studied for both periods were the number of dental appointments requested, dental appointments undergone, no-shows, and available quotas. Data collection was performed by two researchers between May and June 2018. Descriptive statistics were used to calculate the absolute and relative frequencies. Results: A total of 10,193 records of dental appointments were registered within the two periods. After-strategy period, dental appointments undergone increased by 16,7%, no-shows decreased by 3%, and available quotas decreased by 21.3%. Conclusion: A proactive telephone-based scheduling strategy increased the dental service utilization rate in primary healthcare.https://www.scielo.br/j/pboci/a/BcvDVYfLp3xBpKhPddFmQCn/?lang=e

Erratum to: 36th International Symposium on Intensive Care and Emergency Medicine

[This corrects the article DOI: 10.1186/s13054-016-1208-6.]