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Orbital-based exchange (x) correlation (c) energy functionals, leading to the optimized effective potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-state DFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, such as atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case of electrons trapped at the interface between two different semiconductors, or narrow metallic slabs. In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG. We provide here a general DFT-OEP formal scheme valid both for Q2DEGs either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the noninvertibility problem of the density response function for closed systems. We also consider the case of spontaneously spin-polarized Q2DEGs, and find that far from the region where the Q2DEG is localized, the exact x-only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, aside from these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules. [ABSTRACT FROM AUTHOR]

In a lithosphere where dislocation creep dominates the steady-state flow and the viscosity is stress-dependent, the equilibrium between tectonic stress and strain rate is broken after an earthquake due to the sudden coseismic stress change. The imbalance between tectonic stress and strain rate manifests itself during the post-seismic phase and, when seismic stress is comparable or smaller than tectonic stress, it affects post-seismic deformation via an effective anisotropy along the principal axes of the tectonic stress tensor. This issue is herein discussed within the framework of post-seismic models based on power-law Maxwell rheologies and, in the limit case of seismic stress much smaller than tectonic stress, we obtain a first-order approximation of the rheology which results into a linear anisotropic Maxwell model and we find that the effective anisotropy is associated to a two-modal relaxation characterized by the Maxwell time and the Maxwell time divided by the power-law index. Thus, as far as the steady-state flow within the lithosphere is dominated by dislocation creep, linear isotropic viscoelastic rheologies, like Newtonian Maxwell and Burgers models, represent a severe oversimplification which does not account for the physics of post-seismic deformation. This new physics is discussed characterizing the stress state of the ductile layers of the lithosphere before and after the earthquake for normal, inverse and strike mechanisms and for a variety of continental seismogenic zones and thermal models. We show that the first-order approximation of the power-law Maxwell rheology is valid for a quite wide range of small and moderate earthquakes. The most restrictive upper bounds of the seismic magnitude (which hold for the hottest thermal model here considered, with lithospheric thickness of H = 80 km and surface heat flux of Q = 70 mW m−2) occur for normal and inverse earthquakes and are 5.6 or 6.3 for a lower crust of wet diorite or felsic granulite, and 6.5 for a mantle of wet olivine. The upper bounds increase by about 0.3–0.4 for strike earthquakes and by more than 1.0 for the cold thermal model (H = 200 km and Q = 50 mW m−2). [ABSTRACT FROM AUTHOR]

Infrared spectroscopy is demonstrated to sensitively detect electronic excitations in 1-nm-wide wires made of indium. The polarization-dependent spectra measured at room temperature show a strong broadband plasmonic absorption feature in the direction parallel to the wires, while in the perpendicular direction the wires stay nearly transparent in the same spectral range. At 88 K the wires do not show this broadband absorption anymore, but instead, several interband-transition features arise for both polarizations, in agreement to the gap opening of the metal-to-insulator transition as known for this one-dimensional structure. [ABSTRACT FROM AUTHOR]

Big data has ushered in a new wave of predictive power using machine-learning models. In this work, we assess what big means in the context of typical materials-science machine-learning problems. This concerns not only data volume, but also data quality and veracity as much as infrastructure issues. With selected examples, we ask (i) how models generalize to similar datasets, (ii) how high-quality datasets can be gathered from heterogenous sources, (iii) how the feature set and complexity of a model can affect expressivity, and (iv) what infrastructure requirements are needed to create larger datasets and train models on them. In sum, we find that big data present unique challenges along very different aspects that should serve to motivate further work.

Oxygen vacancies (V O 's) are of paramount importance in influencing the properties and applications of ceria (CeO 2 ). Yet, comprehending the distribution and nature of V O 's poses a significant challenge due to the vast number of electronic configurations and intricate many-body interactions among V O 's and polarons (Ce 3+ ions). In this study, we established a cluster expansion model based on first-principles calculations and statistical learning to decouple the interactions among the Ce 3+ ions and V O 's, thereby circumventing the limitations associated with sampling electronic configurations. By separating these interactions, we identified specific electronic configurations characterized by the most favorable V O -Ce 3+ attractions and the least favorable Ce 3+ -Ce 3+ /V O -V O repulsions, which are crucial in determining the stability of vacancy structures. Through more than 10 8 Metropolis Monte Carlo samplings of V O 's and Ce 3+ ions in the near surface of CeO 2 (111), we explored potential configurations within an 8 × 8 supercell. Our findings revealed that oxygen vacancies tend to aggregate and are abundant in the third oxygen layer with an elevated V O concentration primarily due to extensive geometric relaxation, an aspect previously overlooked. This work introduces a novel theoretical framework for unraveling the complex vacancy structures in metal oxides, with potential applications in redox and catalytic chemistry.

Tularemia is a rare but potentially life threatening zoonotic disease caused by Francisella tularensis . F. novicida , previously considered a subspecies of F. tularensis , is currently considered a separate species. Human infections related to F. novicida are exceedingly rare but can cause morbidity and mortality in debilitated or immunocompromised individuals.A 42-year-old male presented at the hospital with vomiting, dehydration, constipation and pain in the right iliac fossa. He was first diagnosed with pancreatitis and admitted for further analysis. Chest computerized tomography scan showed the presence of parenchymal consolidation in the left upper and lower lobes of the lung with pleural effusion. Blood cultures isolated a Gram-negative coccobacillus, that was at first identified by MALDI-TOF as  Francisella tularensis.  Serological analysis for the detection of total antibodies against  F. tularensis  and Real-Time PCR targeting the gene coding for 23 kDa, resulting negative. Subsequently, PCR targeting  helicases  and  tul4  genes, and the Regions of Difference  RD1  and  RD6  were performed allowing the identification of  F. novicida . The isolate was further genetically characterized by whole genome sequencing (WGS).This is the first reported case of human infection caused by  F. novicida  in Italy.Given the rarity of human cases and the lack of specific symptoms, this pathogen is difficult to identify and the diagnosis can be extremely challenging. In this case report, despite the lack of amplification of the gene encoding for 23 kDa protein, the identification of  Francisella  species was achieved with the amplification of different genes and characterized by WGS., Competing Interests: None., (© 2024 The Authors. Published by Elsevier Ltd.)

VEXAS syndrome is an acquired autoinflammatory disease characterized in most cases by cytopenias and macrocytic anemia. Dyshematopoiesis is a frequent finding in chronic inflammatory conditions and therefore, cytopenias are not easily classified in VEXAS patients. Here we report a series of 7 patients affected by VEXAS associated cytopenias, treated at our center. The use of NGS, together with morphological assays, integrated with the WHO 2022 criteria, allowed to identify three subsets of VEXAS associated cytopenias: ICUS (idiopathic cytopenia of uncertain significance), CCUS (clonal cytopenia of uncertain significance) at high risk of clonal evolution, and MDS. This approach could help to better understand the nature of VEXAS associated cytopenias and to guide the use of specific targeted treatments in order to achieve long lasting responses., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Diral, Campochiaro, Tomelleri, Bergonzi, Pizzano, Ponzoni, Bongiovanni, Ronchi, Tresoldi, Rigamonti, Scarfò, Latino, Rinaldi, Bernardi, Dagna and Ciceri.)

The identification of the stable phases in alloy materials is challenging because composition affects the structural stability of different intermediate phases. Computational simulation, via multiscale modelling approaches, can significantly accelerate the exploration of phase space and help to identify stable phases. Here, we apply such new approaches to understand the complex phase diagram of binary alloys of PdZn, with the relative stability of structural polymorphs considered through application of density functional theory coupled with cluster expansion (CE). The experimental phase diagram has several competing crystal structures, and we focus on three different closed-packed phases that are commonly observed for PdZn, namely the face-centred cubic (FCC), body-centred tetragonal (BCT) and hexagonal close packed (HCP), to identify their respective stability ranges. Our multiscale approach confirms a narrow range of stability for the BCT mixed alloy, within the Zn concentration range from 43.75% to 50%, which aligns with experimental observations. We subsequently use CE to show that the phases are competitive across all concentrations, but with the FCC alloy phase favoured for Zn concentrations below 43.75%, and that the HCP structure favoured for Zn-rich concentrations. Our methodology and results provide a platform for future investigations of PdZn and other close-packed alloy systems with multiscale modelling techniques., (Creative Commons Attribution license.)

In the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the case for the thermoelectric clathrate Ba_{8}Al_{16}Si_{30}: Although this material exhibits a band gap in its ground state, a temperature-driven partial order-disorder transition leads to its effective closing. This finding is enabled by a novel approach to calculate the temperature-dependent effective band structure of alloys. Our method fully accounts for the effects of short-range order and can be applied to complex alloys with many atoms in the primitive cell, without relying on effective medium approximations.

We develop a materials descriptor based on the electronic density-of-states (DOS) and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database (C2DB) that hosts thousands of two-dimensional materials with their properties calculated by density-functional theory. Combining our descriptor with a clustering algorithm, we identify groups of materials with similar electronic structure. We introduce additional descriptors to characterize these clusters in terms of crystal structures, atomic compositions, and electronic configurations of their members. This allows us to rationalize the found (dis)similarities and to perform an automated exploratory and confirmatory analysis of the C2DB data. From this analysis, we find that the majority of clusters consist of isoelectronic materials sharing crystal symmetry, but we also identify outliers, i.e., materials whose similarity cannot be explained in this way., (© 2022. The Author(s).)

Background: To date, whole genome sequencing has been performed mainly for isolates of Chlamydia trachomatis, C. pneumoniae, C. psittaci and C. abortus, but only a few isolates of C. pecorum have been entirely sequenced and this makes it difficult to understand its diversity and population structure. In this study the genome of two C. pecorum strains isolated from the lung of an Alpine chamois affected with pneumonia (isolate PV7855) and the brain of a water buffalo affected with meningoencephalomyelitis (isolate PV6959), were completely sequenced with MiSeq system (Illumina) and analyzed in their most polymorphic regions., Results: The genome length and GC content of the two isolates were found to be consistent with other C. pecorum isolates and the gene content of polymorphic membrane proteins and plasticity zone was found to be very similar. Some differences were observed in the phospholipase genes for both isolates and in the number of genes in the plasticity zone, such as the presence of some hypothetical proteins in PV6959, not present in any other genomes analyzed in this study. Interestingly, PV6959 possesses an extra pmp and has an incomplete tryptophan biosynthesis operon. Plasmids were detected in both isolates., Conclusions: Genome sequencing of the two C. pecorum strains did not reveal differences in length and GC content despite the origin from different animal species with different clinical disease. In the plasticity zone, the differences in the genes pattern might be related to the onset of specific symptoms or infection of specific hosts. The absence of a tryptophan biosynthesis pathway in PV6959 may suggest a strict relationship between C. pecorum and its host., (© 2022. The Author(s).)

Background: Despite intensive risk-based treatment protocols, 15% of paediatric patients with B-Cell Precursor Acute Lymphoblastic Leukaemia (BCP-ALL) experience relapse. There is urgent need of novel strategies to target poor prognosis subgroups, like PAX5 translocated., Methods: We considered 289 childhood BCP-ALL cases consecutively enrolled in Italy in the AIEOP-BFM ALL2000/R2006 protocols and we performed extensive molecular profiling, integrating gene expression, copy number analyses and fusion genes discovery by target-capture NGS. We developed preclinical strategies to target PAX5 fusion genes., Findings: We identified 135 cases without recurrent genetic rearrangements. Among them, 59 patients (43·7%) had a Ph-like signature; the remaining cases were identified as ERG-related (26%), High-Hyperdiploid-like (17%), ETV6::RUNX1-like (8·9%), MEF2D-rearranged (2·2%) or KMT2A-like (1·5%). A poor prognosis was associated with the Ph-like signature, independently from other high-risk features. Interestingly, PAX5 was altered in 54·4% of Ph-like compared to 16·2% of non-Ph-like cases, with 7 patients carrying PAX5 fusions (PAX5t), involving either novel (ALDH18A1, IKZF1, CDH13) or known (FBRSL1, AUTS2, DACH2) partner genes. PAX5t cases have a specific driver activity signature, extending to multiple pathways including LCK hyperactivation. Among FDA-approved drugs and inhibitors, we selected Dasatinib, Bosutinib and Foretinib, in addition to Nintedanib, known to be LCK ligands. We demonstrated the efficacy of the LCK-inhibitor BIBF1120/Nintedanib, as single agent or in combination with conventional chemotherapy, both ex vivo and in patient-derived xenograft model, showing a synergistic effect with dexamethasone., Interpretation: This study provides new insights in high-risk Ph-like leukaemia and identifies a potential therapy for targeting PAX5-fusion poor risk group., Funding: Ricerca Finalizzata-Giovani Ricercatori (Italian Ministry of Health), AIRC, Transcall, Fondazione Cariparo., Competing Interests: Declaration of interests The authors declare no competing financial interests., (Copyright © 2022 The Author(s). Published by Elsevier B.V. All rights reserved.)

Chlamydiae are obligate intracellular bacteria that include pathogens of human and veterinary importance. Several reptiles were reported to host chlamydial agents, but pathogenicity in these animals still needs clarification. Given that only one report of chlamydiosis was described in sea turtles, and that chlamydiae might also be detected in hosts without clinical signs, the current study examined asymptomatic Mediterranean loggerhead sea turtles for the presence of chlamydial DNA. Twenty loggerhead sea turtles, rehabilitated at the Marine Turtle Research Centre (Portici, Italy), were examined collecting ocular-conjunctival, oropharyngeal and nasal swabs. Samples were processed through quantitative and conventional PCR analyses to identify Chlamydiales and Chlamydiaceae , with particular attention to C. pecorum , C. pneumoniae , C. psittaci , and C. trachomatis . Although it was not possible to determine the species of chlamydiae involved, the detection of chlamydial DNA from the collected samples suggests that these microorganisms might act as opportunistic pathogens, and underlines the role of sea turtles as potential carriers. This study highlights the presence of chlamydial agents in sea turtles, and encourages further research to fully characterize these microorganisms, in order to improve the management of the health and conservation of these endangered species, and prevent potential zoonotic implications.

The genus Eustrongylides includes zoonotic nematodes that infect fish species and fish-eating birds of freshwater ecosystems. This study aimed to evaluate the occurrence of Eustrongylides in the paratenic host Perca fluviatilis (European perch) and in the definitive host, Phalacrocorax carbo sinensis (great cormorant), in Lake Annone, a shallow eutrophic lake located in the pre-mountainous area of the Alps in northwest Italy where wintering cormorants coexist with new breeding colonies. A total of 114 European perch and 48 cormorants were examined for the occurrence of Eustrongylides. All parasites collected were identified with microscopic examination and molecular analysis. Overall, 11 specimens of European perch (9.6%) and 13 individuals of cormorants (27%) harbored nematodes identified as fourth-stage larvae and adults of Eustrongylides excisus. The observed prevalence of Eustrongylides spp. appears to be intermediate between the higher values in cormorant breeding areas in northern Europe and the lower prevalence observed in their wintering sites in southernmost Europe. Considering the eutrophication status of freshwater ecosystems and the increasing population of the cormorants, Eustrongylides has an increasing potential range of dispersion in Europe, including Italy; thus an extensive surveillance should be carried out, especially given the zoonotic potential of this nematode., (© American Society of Parasitologists 2022.)

Chlamydiaceae are obligatory intracellular bacteria causing acute and chronic diseases in animals and humans worldwide, with recently discovered species with a still unclear pathogenic potential (i.e., C. gallinacea ). In Italy, Chlamydiaceae infections are underestimated both in animals and humans. To estimate the prevalence of Chlamydiaceae species in poultry and occupationally exposed workers on farm, a cross-sectional study was carried out in north-western Italy. A total of 2063 samples from 83 commercial and 31 backyard poultry farms were analysed using real-time PCRs for Chlamydiaceae screening and species typing. Chlamydiaceae were detected in 23 farms, with a herd prevalence of 20.2% (95%CI: 13.2-28.7), higher in backyard farms (38.7%; 95%CI: 21.8-57.8) compared to commercial ones (13.3%; 95%CI: 6.8-22.5). C. gallinacea was found in 18 chicken farms, both commercial and backyard, and C. psittaci only in 3 backyard farms. Exposure to wild birds and factors related to biosecurity resulted the main risk factors associated with Chlamydia positivity. Out of the 113 sputum samples collected from farmers, 16 tested positive to Chlamydiaceae, with a prevalence of 14.2% (95%CI: 8, 3-22). To the best of our knowledge, for the first time at international level, C. gallinacea was detected in humans with farmer positivity associated with farm infectious status, suggesting a bird-to-human transmission.

Supplemental Digital Content is available in the text., Competing Interests: The authors declare no conflicts of interest relevant to this study., (Copyright © 2020 the Author(s). Published by Wolters Kluwer Health, Inc. on behalf of the European Hematology Association.)

We report here the whole-genome sequence of a Chlamydia avium isolate recovered from a feral pigeon in 1999 in Italy. Only one complete genome of a C. avium strain has been published so far. Future comparative analyses could provide valuable insights on the genomic evolution of the pathogen., (Copyright © 2020 Floriano et al.)

Cornelia de Lange syndrome (CdLS) is a rare autosomal-dominant genetic disorder characterised by prenatal and postnatal growth and mental retardation, facial dysmorphism and upper limb abnormalities. Germline mutations of cohesin complex genes SMC1A , SMC3 , RAD21 or their regulators NIPBL and HDAC8 have been identified in CdLS as well as somatic mutations in myeloid disorders. We describe the first case of a paediatric patient with CdLS with B-cell precursor Acute Lymphoblastic Leukaemia (ALL). The patient did not show any unusual cytogenetic abnormality, and he was enrolled into the high risk arm of AIEOP-BFM ALL2009 protocol because of slow early response, but 3 years after discontinuation, he experienced an ALL relapse. We identified a heterozygous mutation in exon 46 of NIPBL , causing frameshift and a premature stop codon (RNA-Targeted Next generation Sequencing Analysis). The analysis of the family indicated a de novo origin of this previously not reported deleterious variant. As for somatic cohesin mutations in acute myeloid leukaemia, also this ALL case was not affected by aneuploidy, thus suggesting a major impact of the non-canonical role of NIPBL in gene regulation. A potential biological role of NIPBL in leukaemia has still to be dissected., Competing Interests: Competing interests: None declared., (© Author(s) (or their employer(s)) 2019. No commercial re-use. See rights and permissions. Published by BMJ.)

Acute lymphoblastic leukemia (ALL) is the most frequent pediatric cancer. Fusion genes are hallmarks of ALL, and they are used as biomarkers for risk stratification as well as targets for precision medicine. Hence, clinical diagnostics pursues broad and comprehensive strategies for accurate discovery of fusion genes. Currently, the gold standard methodologies for fusion gene detection are fluorescence in situ hybridization and polymerase chain reaction; these, however, lack sensitivity for the identification of new fusion genes and breakpoints. In this study, we implemented a simple operating procedure (OP) for detecting fusion genes. The OP employs RNA CaptureSeq, a versatile and effortless next-generation sequencing assay, and an in-house as well as a purpose-built bioinformatics pipeline for the subsequent data analysis. The OP was evaluated on a cohort of 89 B-cell precursor ALL (BCP-ALL) pediatric samples annotated as negative for fusion genes by the standard techniques. The OP confirmed 51 samples as negative for fusion genes, and, more importantly, it identified known ( KMT2A rearrangements) as well as new fusion events ( JAK2 rearrangements) in the remaining 38 investigated samples, of which 16 fusion genes had prognostic significance. Herein, we describe the OP and its deployment into routine ALL diagnostics, which will allow substantial improvements in both patient risk stratification and precision medicine., Competing Interests: The authors declare no conflicts of interest., (Copyright © 2019 the Author(s). Published by Wolters Kluwer Health, Inc. on behalf of the European Hematology Association.)

The Chlamydiaceae are Gram-negative bacteria causing diseases in humans and in both, endothermic (mammals and birds) and poikilothermic (e.g. reptiles, amphibians) animals. As most chlamydial species described today were isolated from humans and endothermic animals, the commonly used culturing temperature in vitro is 37 °C, although the centrifugation temperature during experimental infection, a technique necessary to improve the infection rate, may vary from 25 to 37 °C. The aim of this study was to investigate the influence of different centrifugation (28° or 33 °C) and incubation temperatures (28 °C or 37 °C) on the average inclusion size, infectivity and ultrastructural morphology of human and animal chlamydial strains, as well as two recently described species originating from snakes, C. poikilothermis and C. serpentis, in LLC-MK2 cells at 48 h post infection. Infectivity and average inclusion size was reduced at an incubation temperature of 28 °C compared to 37 °C for all strains including C. poikilothermis, although the latter formed larger, fully matured inclusions at 28 °C in comparison to the other investigated Chlamydia species. C.psittaci displayed a shorter developmental cycle than the other species confirming previous studies. Higher centrifugation temperature increased the subsequent inclusion size of C. trachomatis, C. abortus and C. suis but not their infectivity, while the incubation temperature had no discernable effect on the morphology, inclusion size and infectivity of the other chlamydial strains. In conclusion, we found that all Chlamydia species are viable and can grow at low incubation temperatures, although all strains grew better and more rapidly at 37 °C compared to 28 °C., (Copyright © 2019 Elsevier B.V. All rights reserved.)

The radial spatial positioning of individual gene loci within interphase nuclei has been associated with up- and downregulation of their expression. In cancer, the genome organization may become disturbed due to chromosomal abnormalities, such as translocations or deletions, resulting in the repositioning of genes and alteration of gene expression with oncogenic consequences. In this study, we analyzed the nuclear repositioning of HLXB9 (also called MNX1 ), mapping at 7q36.3, in patients with hematological disorders carrying interstitial deletions of 7q of various extents, with a distal breakpoint in 7q36. We observed that HLXB9 remains at the nuclear periphery, or is repositioned towards the nuclear interior, depending upon the compositional properties of the chromosomal regions involved in the rearrangement. For instance, a proximal breakpoint leading the guanine-cytosine (GC)-poor band 7q21 near 7q36 would bring HLXB9 to the nuclear periphery, whereas breakpoints that join the GC-rich band 7q22 to 7q36 would bring HLXB9 to the nuclear interior. This nuclear repositioning is associated with transcriptional changes, with HLXB9 in the nuclear interior becoming upregulated. Here we report an in cis rearrangement, involving one single chromosome altering gene behavior. Furthermore, we propose a mechanistic model for chromatin reorganization that affects gene expression via the influences of new chromatin neighborhoods.

Cornelia de Lange syndrome (CdLS), which is reported to affect ∼1 in 10 000 to 30 000 newborns, is a multisystem organ developmental disorder with relatively mild to severe effects. Among others, intellectual disability represents an important feature of this condition. CdLS can result from mutations in at least five genes: nipped-B-like protein, structural maintenance of chromosomes 1A, structural maintenance of chromosomes 3, RAD21 cohesin complex component and histone deacetylase 8 (HDAC8). It is believed that mutations in these genes cause CdLS by impairing the function of the cohesin complex (to which all the aforementioned genes contribute to the structure or function), disrupting gene regulation during critical stages of early development. Since intellectual disorder might result from alterations in neural development, in this work, we studied the role of Hdac8 gene in mouse neural stem cells (NSCs) and in vertebrate (Danio rerio) brain development by knockdown and chemical inhibition experiments. Underlying features of Hdac8 deficiency is an increased cell death in the developing neural tissues, either in mouse NSCs or in zebrafish embryos.

Introduction: The aim of this study was to find an intramuscularly (IM) injectable anaesthetic combination for 8 to 14-days old piglets, that guarantees a calm induction and sufficient quality of anaesthesia without excitations with a maximum of two hours long lasting recovery. In preliminary dose finding trials, different combinations of -ketamine, azaperone and romifidine were compared. A constant dose of 0.2 mg/kg of butorphanol was added to each combination and all piglets received 0.4 mg/kg meloxicam. Subsequently a dosage algorithm for the main trial was developed. In case of insufficient analgesia, lidocaine 2% (0.25 ml) was injected intratesticular. If two piglets showed an insufficient anaesthetic induction phase, depth of anaesthesia or recovery, the next dosage in the algorithm was tried. With the combination of 3 mg/kg azaperone, 0.2 mg/kg romifidine, 15 mg/kg ketamine and 0.2 mg/kg butorphanol the requirement of a smooth anaesthesia induction, sufficient anaesthesia and a recovery without excitation was fulfilled but the recovery lasted more than 120 minutes.

Background: Cornelia de Lange syndrome (CdLS) is a rare genetic disorder affecting the neurodevelopment, gastrointestinal, musculoskeletal systems. CdLS is caused by mutations within NIPBL, SMC1A, SMC3, RAD21, and HDAC8 genes. These genes codify for the "cohesin complex" playing a role in chromatid adhesion, DNA repair and gene expression regulation. The aim of this study was to investigate retinoic acid (RA) signaling pathway, a master developmental regulator, in CdLS cells., Methods: Skin biopsies from CdLS patients and healthy controls were cultured and derived primary fibroblast cells were treated with RA or dimethyl sulfoxide (vehicle). After RA treatment, cells were harvested and RNA was isolated for quantitative real-time polymerase chain reaction experiments., Results: We analyzed several components of RA metabolism in a human cell line of kidney fibroblasts (293T), in addition to fibroblasts collected from both NIPBL-mutated patients and healthy donors, with or without RA treatment. In all cases, ADH and RALDH1 gene expression was not affected by RA treatment, while CRABP1 was induced. CRABP2 was dramatically upregulated upon RA treatment in healthy donors but not in CdLS patients cells., Conclusion: We investigated if CdLS alterations are associated to perturbation of RA signaling. Cells derived from CdLS patients do not respond to RA signaling as efficiently as healthy controls. RA pathway alterations suggest a possible underlying mechanism for several cellular and developmental abnormalities associated with cohesin function. Birth Defects Research 109:1268-1276, 2017. © 2017 Wiley Periodicals, Inc., (© 2017 Wiley Periodicals, Inc.)

Twelve Large White pigs were experimentally infected with 1000 Toxoplasma gondii oocysts/each. Serology was carried out at different time points post infection (p.i.) and animals were slaughtered at four months p.i. One of two thighs was examined for T. gondii infection status by PCR and bioassay in mice. The other thigh was processed for Parma ham production. Four thighs were examined after twelve months of curing, four after fourteen months and four were examined after sixteen months. Cured hams were analyzed by PCR, bioassay and in-vitro cultivation on Vero cells followed by real-time PCR. Pigs seroconverted from day 21 p.i. Bioassays were positive for all fresh thighs, but negative for cured hams. PCR was positive for parasite DNA from most thighs both at slaughter and post curing, but parasite growth was not observed following in vitro cultivation and real-time PCR. Results indicate that the curing process of Parma Ham (PDO), when carried out according to the Parma Ham consortium regulations, can inactivate T. gondii tissue cysts. Results would suggest that food-borne transmission of T. gondii to consumers from Parma ham can be excluded., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density functional theory. We show that the accurate prediction of strongly bound electron-hole pairs within this framework using simple approximations is still a challenge and that available promising results have to be revisited. Deriving a set of analytical formulas we analyze and explain the difficulties. We deduce an alternative approximation from an iterative scheme guided by previously available knowledge, significantly improving the description of exciton binding energies. Finally, we show how one can "read" exciton binding energies from spectra determined in the random phase approximation, without any further calculation.

Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

The discontinuous character of the exact-exchange-correlation (xc) energy functional of density functional theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an ab initio xc functional, including exchange exactly and correlation in an exact partial way, a discontinuity appears in the xc potential, each time a subband becomes slightly occupied. Exchange and correlation give opposite contributions to the discontinuity, with correlation overcoming exchange. The jump in the intersubband energy is in excellent agreement with experimental data.

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the density functional theory framework, this surface barrier has two nontrivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab geometry. The Kohn-Sham exact-exchange potential V(x)(z) has been generated by using the optimized effective potential method, through an accurate numerical solution, imposing the correct boundary condition. It has been proved analytically, and confirmed numerically, that V(x)(z--> infinity) --> -e(2)/z; this conclusion is not affected by the inclusion of correlation effects. Also, the exact-exchange potential develops a shoulderlike structure close to the interface, on the vacuum side. The issue of the classical image potential is discussed.