The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2

Single Atom Catalysts (SACs) have shown that the miniaturization of the active site implies new phenomena like dynamic charge transfer between isolated metal atoms and the oxide. To obtain direct proof of this character is challenging, as many experimental techniques provide averaged properties or have limitations with poorly conductive materials, leaving kinetic measurements from catalytic testing as the only reliable reference. Here we present an integrated Density Functional Theory-Microkinetic model including ground and metastable states to address the reactivity of Pt1/CeO2 for CO oxidation. Our results agree with experimentally available kinetic data in the literature and show that CO oxidation activity of Pt1/CeO2 is tunable via the electronic properties of the support. Particularly, samples with higher n-doping via oxygen depletion should be better in CO oxidation, as they help maintain the active state Pt0 of the catalyst. This provides an alternative strategy for tuning the performance of low-temperature oxidations in single-atom catalysts via charge transfer control

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of molecules adsorbed on surfaces. This is done via density functional theory but for large organic molecules it requires enormous computational time, compromising the viability of the approach. Here we present GAME-Net, a graph neural network to quickly evaluate the adsorption energy. GAME-Net is trained on a well-balanced chemically diverse dataset with C1–4 molecules with functional groups including N, O, S and C6–10 aromatic rings. The model yields a mean absolute error of 0.18 eV on the test set and is 6 orders of magnitude faster than density functional theory. Applied to biomass and plastics (up to 30 heteroatoms), adsorption energies are predicted with a mean absolute error of 0.016 eV per atom. The framework represents a tool for the fast screening of catalytic materials, particularly for systems that cannot be simulated by traditional methods

Universit\ue0 fertile. Una scommessa politica

Il libro, frutto di una ricerca triennale focalizzata sul senso libero della presenza femminile nella vita universitaria, presenta una lettura critica dell'attuale universit\ue0, come esito in fieri del Bologna Process, dal punto di vista di docenti e studiose di alcuni atenei spagnoli e italiani. Assumendo l\u2019attuale crisi delle universit\ue0 occidentali (e non solo), strette tra sofferenza finanziaria e conflitti simbolici sul senso della loro missione, come occasione di un profondo ripensamento, le autrici propongono l' orientamento per il prossimo avvenire di una politica dell\u2019universit\ue0 fertile: non una somma di spazi organizzati secondo misure mercantili e iperspecialistiche che rischiano di restare staticamente contrapposti, bens\uec lo spazio grande che mette in rapporto l\u2019universit\ue0 e la societ\ue0, docenti e studenti e le tante donne e uomini che si muovono, agiscono, generano ricchezza e un altro ordine delle relazioni, altrove, nei tanti luoghi e momenti della vita comune. In molti luoghi una partecipazione imprevista di cittadine e cittadini ha mostrato di avere a cuore beni vitali: libert\ue0, istruzione, cultura oltre che energia e acqua. Ripensare l\u2019universit\ue0 sotto il segno della fertilit\ue0 \u2013 come fanno nel libro quattro autrici italiane e dieci spagnole \u2013 \ue8 una parola-immagine che coglie un bisogno di rinnovamento in corso che genera esso stesso novit\ue0, in tanti paesi, non solo europei

Associations between pancreatic expression quantitative traits and risk of pancreatic ductal adenocarcinoma

none57siPancreatic ductal adenocarcinoma (PDAC) is among the most lethal cancers. Its poor prognosis is predominantly due to the fact that most patients remain asymptomatic until the disease reaches an advanced stage, alongside the lack of early markers and screening strategies. A better understanding of PDAC risk factors is essential for the identification of groups at high risk in the population. Genome-wide association studies (GWAS) have been a powerful tool for detecting genetic variants associated with complex traits, including pancreatic cancer. By exploiting functional and GWAS data, we investigated the associations between polymorphisms affecting gene function in the pancreas (expression quantitative trait loci, eQTLs) and PDAC risk. In a two-phase approach, we analysed 13 713 PDAC cases and 43 784 controls and identified a genome-wide significant association between the A allele of the rs2035875 polymorphism and increased PDAC risk (P=7.14×10 -10). This allele is known to be associated with increased expression in the pancreas of the keratin genes KRT8 and KRT18, whose increased levels have been reported to correlate with various tumor cell characteristics. Additionally, the A allele of the rs789744 variant was associated with decreased risk of developing PDAC (P=3.56×10 -6). This SNP is situated in the SRGAP1 gene and the A allele is associated with higher expression of the gene, which in turn inactivates the cyclin-dependent protein 42 (CDC42) gene expression, thus decreasing the risk of PDAC. In conclusion, we present here a functional-based novel PDAC risk locus and an additional strong candidate supported by significant associations and plausible biological mechanisms.restrictedPistoni, Laura; Gentiluomo, Manuel; Lu, Ye; López de Maturana, Evangelina; Hlavac, Viktor; Vanella, Giuseppe; Darvasi, Erika; Milanetto, Anna Caterina; Oliverius, Martin; Vashist, Yogesh; Di Leo, Milena; Mohelnikova-Duchonova, Beatrice; Talar-Wojnarowska, Renata; Gheorghe, Cristian; Petrone, Maria Chiara; Strobel, Oliver; Arcidiacono, Paolo Giorgio; Vodickova, Ludmila; Szentesi, Andrea; Capurso, Gabriele; Gajdán, László; Malleo, Giuseppe; Theodoropoulos, George E; Basso, Daniela; Soucek, Pavel; Brenner, Hermann; Lawlor, Rita T; Morelli, Luca; Ivanauskas, Audrius; Kauffmann, Emanuele Federico; Macauda, Angelica; Gazouli, Maria; Archibugi, Livia; Nentwich, Michael; Loveček, Martin; Cavestro, Giulia Martina; Vodicka, Pavel; Landi, Stefano; Tavano, Francesca; Sperti, Cosimo; Hackert, Thilo; Kupcinskas, Juozas; Pezzilli, Raffaele; Andriulli, Angelo; Pollina, Luca; Kreivenaite, Edita; Gioffreda, Domenica; Jamroziak, Krzysztof; Hegyi, Péter; Izbicki, Jakob R; Testoni, Sabrina Gloria Giulia; Zuppardo, Raffaella Alessia; Bozzato, Dania; Neoptolemos, John P; Malats, Núria; Canzian, Federico; Campa, DanielePistoni, Laura; Gentiluomo, Manuel; Lu, Ye; López de Maturana, Evangelina; Hlavac, Viktor; Vanella, Giuseppe; Darvasi, Erika; Milanetto, Anna Caterina; Oliverius, Martin; Vashist, Yogesh; Di Leo, Milena; Mohelnikova-Duchonova, Beatrice; Talar-Wojnarowska, Renata; Gheorghe, Cristian; Petrone, Maria Chiara; Strobel, Oliver; Arcidiacono, Paolo Giorgio; Vodickova, Ludmila; Szentesi, Andrea; Capurso, Gabriele; Gajdán, László; Malleo, Giuseppe; Theodoropoulos, George E; Basso, Daniela; Soucek, Pavel; Brenner, Hermann; Lawlor, Rita T; Morelli, Luca; Ivanauskas, Audrius; Kauffmann, Emanuele Federico; Macauda, Angelica; Gazouli, Maria; Archibugi, Livia; Nentwich, Michael; Loveček, Martin; Cavestro, Giulia Martina; Vodicka, Pavel; Landi, Stefano; Tavano, Francesca; Sperti, Cosimo; Hackert, Thilo; Kupcinskas, Juozas; Pezzilli, Raffaele; Andriulli, Angelo; Pollina, Luca; Kreivenaite, Edita; Gioffreda, Domenica; Jamroziak, Krzysztof; Hegyi, Péter; Izbicki, Jakob R; Testoni, Sabrina Gloria Giulia; Zuppardo, Raffaella Alessia; Bozzato, Dania; Neoptolemos, John P; Malats, Núria; Canzian, Federico; Campa, Daniel

Cytomegalovirus infection management in solid organ transplant recipients across European centers in the time of molecular diagnostics: An ESGICH survey

Background: Scant information is available about how transplant centers are managing their use of quantitative molecular testing (QNAT) assays for active cytomegalovirus (CMV) infection monitoring in solid organ transplant (SOT) recipients. The current study was aimed at gathering information on current practices in the management of CMV infection across European centers in the era of molecular testing assays. Methods: A questionnaire-based cross-sectional survey study was conducted by the European Study Group of Infections in Immunocompromised Hosts (ESGICH) of the Society of Clinical Microbiology and Infectious Diseases (ESCMID). The invitation and a weekly reminder with a personal link to an Internet service provider (https://es.surveymonkey.com/) was sent to transplant physicians, transplant infectious diseases specialists, and clinical virologists working at 340 European transplant centers. Results: Of the 1181 specialists surveyed, a total of 173 responded (14.8%): 73 transplant physicians, 57 transplant infectious diseases specialists, and 43 virologists from 173 institutions located at 23 different countries. The majority of centers used QNAT assays for active CMV infection monitoring. Most centers preferred commercially available real-time polymerase chain reaction (RT-PCR) assays over laboratory-developed procedures for quantifying CMV DNA load in whole blood or plasma. Use of a wide variety of DNA extraction platforms and RT-PCR assays was reported. All programs used antiviral prophylaxis, preemptive therapy, or both, according to current guidelines. However, the centers used different criteria for starting preemptive antiviral treatment, for monitoring systemic CMV DNA load, and for requesting genotypic assays to detect emerging CMV-resistant variants. Conclusions: Significant variation in CMV infection management in SOT recipients still remains across European centers in the era of molecular testing. International multicenter studies are required to achieve commutability of CMV testing and antiviral management procedures

The management of acute venous thromboembolism in clinical practice - study rationale and protocol of the European PREFER in VTE Registry

Background: Venous thromboembolism (VTE) is a major health problem, with over one million events every year in Europe. However, there is a paucity of data on the current management in real life, including factors influencing treatment pathways, patient satisfaction, quality of life (QoL), and utilization of health care resources and the corresponding costs. The PREFER in VTE registry has been designed to address this and to understand medical care and needs as well as potential gaps for improvement. Methods/design: The PREFER in VTE registry was a prospective, observational, multicenter study conducted in seven European countries including Austria, France Germany, Italy, Spain, Switzerland, and the UK to assess the characteristics and the management of patients with VTE, the use of health care resources, and to provide data to estimate the costs for 12 months treatment following a first-time and/or recurrent VTE diagnosed in hospitals or specialized or primary care centers. In addition, existing anticoagulant treatment patterns, patient pathways, clinical outcomes, treatment satisfaction, and health related QoL were documented. The centers were chosen to reflect the care environment in which patients with VTE are managed in each of the participating countries. Patients were eligible to be enrolled into the registry if they were at least 18 years old, had a symptomatic, objectively confirmed first time or recurrent acute VTE defined as either distal or proximal deep vein thrombosis, pulmonary embolism or both. After the baseline visit at the time of the acute VTE event, further follow-up documentations occurred at 1, 3, 6 and 12 months. Follow-up data was collected by either routinely scheduled visits or by telephone calls. Results: Overall, 381 centers participated, which enrolled 3,545 patients during an observational period of 1 year. Conclusion: The PREFER in VTE registry will provide valuable insights into the characteristics of patients with VTE and their acute and mid-term management, as well as into drug utilization and the use of health care resources in acute first-time and/or recurrent VTE across Europe in clinical practice. Trial registration: Registered in DRKS register, ID number: DRKS0000479

Reduced Cancer Incidence in Huntington's Disease: Analysis in the Registry Study

Background: People with Huntington's disease (HD) have been observed to have lower rates of cancers. Objective: To investigate the relationship between age of onset of HD, CAG repeat length, and cancer diagnosis. Methods: Data were obtained from the European Huntington's disease network REGISTRY study for 6540 subjects. Population cancer incidence was ascertained from the GLOBOCAN database to obtain standardised incidence ratios of cancers in the REGISTRY subjects. Results: 173/6528 HD REGISTRY subjects had had a cancer diagnosis. The age-standardised incidence rate of all cancers in the REGISTRY HD population was 0.26 (CI 0.22-0.30). Individual cancers showed a lower age-standardised incidence rate compared with the control population with prostate and colorectal cancers showing the lowest rates. There was no effect of CAG length on the likelihood of cancer, but a cancer diagnosis within the last year was associated with a greatly increased rate of HD onset (Hazard Ratio 18.94, p < 0.001). Conclusions: Cancer is less common than expected in the HD population, confirming previous reports. However, this does not appear to be related to CAG length in HTT. A recent diagnosis of cancer increases the risk of HD onset at any age, likely due to increased investigation following a cancer diagnosis