Three Bead Rotating Chain model shows universality in the stretching of proteins

We introduce a model of proteins in which all of the key atoms in the protein backbone are accounted for, thus extending the Freely Rotating Chain model. We use average bond lengths and average angles from the Protein Databank as input parameters, leaving the number of residues as a single variable. The model is used to study the stretching of proteins in the entropic regime. The results of our Monte Carlo simulations are found to agree well with experimental data, suggesting that the force extension plot is universal and does not depend on the side chains or primary structure of proteins

High-resolution imaging of basin-bounding normal faults in the Southern Apennines seismic belt (Italy) by traveltime and frequency-domain full-waveform tomography

We apply a two-step seismic imaging flow by combined first-arrival traveltime and frequency-domain waveform tomographies to dense wide aperture data collected in the Val d’Agri basin (southern Italy). A large wavelength Vp model determined by first-arrival traveltime tomography is used as a starting model for waveform tomography. The multiscale waveform tomography consisting of successive inversion of increasing frequencies allows to progressively reconstruct the short wavelengths of the velocity model, providing valuable information on the Quaternary basin and on range-bounding normal-faulting systems

DMAIC Approach for the Reduction of Healthcare-Associated Infections in the Neonatal Intensive Care Unit of the University Hospital of Naples ‘Federico II’

Improvements in the obstetrical and neonatal management have allowed children to survive. These enhancements have showed, anyway, a general increased incidence of healthcare-associated infections, one of the most influent causes of morbidity and mortality in neonatal intensive care units. The aim of this paper is to suggest corrective measures to reduce sentinel germs colonization and identify the relationships between bacteria colonization with the number of procedures and the length of hospital stay. The Lean Six Sigma methodology was used to tackle this issue using a tailored Define, Measure, Analyze, Improve, and Control problem-solving strategy. An increased number of procedures and an extended length of hospital stay demonstrated a statistically significant influence on newborns’ possibility to be infected by sentinel germs. These findings could guide the clinical staff to improve the management of neonates in neonatal intensive care units reducing the number of infected patients, their length of hospital stay and the costs for the hospital. © 2021, Springer Nature Switzerland AG

Air quality biomonitoring through Olea europaea L.: The study case of “Land of pyres”

The “Land of pyres”, namely “La Terra dei Fuochi”, is an area of Campania region (South-Italy), highly inhabited and comprises between the Provinces of Naples and Caserta, sadly known worldwide for the criminal activities related to the illegal waste disposal and burning. These fires, concomitantly with traffic emissions, might be the source of potential toxic element (PTE) dangerous for the human health and causing pathologies. In the framework of Correlation Health–Environment project, funded by the Campania region, eight municipalities (of area “Land of pyres”) and three remote sites have been bio-monitored using the olive (Olea europaea L.) plants as biomonitors. Leaves of olive plants were collected in each assayed municipality and the concentration of 11 metal(loid)s was evaluated by means of ICP-OES. Our findings revealed that the air of these municipalities was limitedly contaminated by PTE; in fact, only Sb, Al and Mn were detected in the olive leaves collected in some of the assayed municipalities and showed a high enrichment factors (EC) manly due, probably, to the vehicular traffic emissions. Furthermore, the concentrations of the other assayed PTEs were lower than those of Sb, Al and Mn. For these reasons we suppose that their emissions in the troposphere have been and are limited, and they mainly have a crustal origin. Even if our data are very comforting for those urban area, regarded by many as one of the most contaminated one in Italy, a great environment care, in any case, is always needed

A Hybrid Analytic Hierarchy Process and Likert Scale Approach for the Quality Assessment of Medical Education Programs

The quality assessment of training courses is of utmost importance in the medical education field to improve the quality of the training. This work proposes a hybrid multicriteria decision-making approach based on two methodologies, a Likert scale (LS) and the analytic hierarchy process (AHP), for the quality assessment of medical education programs. On one hand, the qualitative LS method was adopted to estimate the degree of consensus on specific topics; on the other hand, the quantitative AHP technique was employed to prioritize parameters involved in complex decision-making problems. The approach was validated in a real scenario for evaluating healthcare training activities carried out at the Centre of Biotechnology of the National Hospital A.O.R.N. “A. Cardarelli” of Naples (Italy). The rational combination of the two methodologies proved to be a promising decision-making tool for decision makers to identify those aspects of a medical education program characterized by a lower user satisfaction degree (revealed by the LS) and a higher priority degree (revealed by the AHP), potentially suggesting strategies to increase the quality of the service provided and to reduce the waste of resources. The results show how this hybrid approach can provide decision makers with helpful information to select the most important characteristics of the delivered education program and to possibly improve the weakest ones, thus enhancing the whole quality of the training courses

A Fuzzy Inference System for the Assessment of Indoor Air Quality in an Operating Room to Prevent Surgical Site Infection

Indoor air quality in hospital operating rooms is of great concern for the prevention of surgical site infections (SSI). A wide range of relevant medical and engineering literature has shown that the reduction in air contamination can be achieved by introducing a more efficient set of controls of HVAC systems and exploiting alarms and monitoring systems that allow having a clear report of the internal air status level. In this paper, an operating room air quality monitoring system based on a fuzzy decision support system has been proposed in order to help hospital staff responsible to guarantee a safe environment. The goal of the work is to reduce the airborne contamination in order to optimize the surgical environment, thus preventing the occurrence of SSI and reducing the related mortality rate. The advantage of FIS is that the evaluation of the air quality is based on easy-to-find input data established on the best combination of parameters and level of alert. Compared to other literature works, the proposed approach based on the FIS has been designed to take into account also the movement of clinicians in the operating room in order to monitor unauthorized paths. The test of the proposed strategy has been executed by exploiting data collected by ad-hoc sensors placed inside a real operating block during the experimental activities of the “Bacterial Infections Post Surgery” Project (BIPS). Results show that the system is capable to return risk values with extreme precision

Non-adiabatic direct quantum dynamics using force fields: Toward solvation

Quantum dynamics simulations are becoming a powerful tool for understanding photo-excited molecules. Their poor scaling, however, means that it is hard to study molecules with more than a few atoms accurately, and a major challenge at the moment is the inclusion of the molecular environment. Here, we present a proof of principle for a way to break the two bottlenecks preventing large but accurate simulations. First, the problem of providing the potential energy surfaces for a general system is addressed by parameterizing a standard force field to reproduce the potential surfaces of the molecule’s excited-states, including the all-important vibronic coupling. While not shown here, this would trivially enable the use of an explicit solvent. Second, to help the scaling of the nuclear dynamics propagation, a hierarchy of approximations is introduced to the variational multi-configurational Gaussian method that retains the variational quantum wavepacket description of the key quantum degrees of freedom and uses classical trajectories for the remaining in a quantum mechanics/molecular mechanics like approach. The method is referred to as force field quantum dynamics (FF-QD), and a two-state ππ*/nπ* model of uracil, excited to its lowest bright ππ* state, is used as a test case

Analisi della risposta sismica di un edificio campione nel Comune di Ariano Irpino (AV)

Nella pratica ingegneristica vengono usate correlazioni derivate da regressioni statistiche tra numero dei piani degli edifici e frequenze di risonanza. Tuttavia la discrepanza tra comportamento reale e valori aspettati può essere talvolta significativa, e solo l’acquisizione di dati sperimentali consente di comprendere il reale comportamento dinamico di una struttura. La sperimentazione, in situazioni anche complesse, e la raccolta di nuovi dati possono essere molto importanti nel campo dell’ingegneria strutturale. In questo articolo vengono presentati i risultati del monitoraggio sismico effettuato su un edificio campione in muratura (il municipio di Ariano Irpino), tipologia costruttiva largamente diffusa tra gli edifici pubblici strategici (ad esempio scuole, caserme ed ospedali). Sono state utilizzate 7 stazioni sismologiche a sei canali equipaggiate con sismometri ed accelerometri. I dati sismici sono stati acquisiti in modalità continua, in punti strategici della struttura, su diversi livelli, dal gennaio 2006 a dicembre 2007. Sono stati selezionati una ventina di terremoti di magnitudo bassa o intermedia (1.5 ≤ M ≤ 4.8) avvenuti a distanze epicentrali variabili da 4 a 116 km. Le registrazioni sono state analizzate sia mediante la tecnica dei rapporti spettrali rispetto alla base dell’edificio sia calcolando i rapporti spettrali tra componente orizzontale e verticale di ogni sensore. L’analisi svolta ha consentito di evidenziare numerose frequenze di vibrazione dell’edificio. Mediante simulazioni numeriche su un modello tridimensionale rappresentativo della struttura in esame è stato possibile associare i picchi in frequenza ai modi propri in campo lineare. In particolare, sono stati ben identificati i primi 3 modi di vibrazione (due flessionali ed uno rotazionale)

Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination

Despite the approval of vaccines, monoclonal antibodies and restrictions during the pandemic, the demand for new efficacious and safe antivirals is compelling to boost the therapeutic arsenal against the COVID-19. The viral 3-chymotrypsin-like protease (3CLpro) is an essential enzyme for replication with high homology in the active site across CoVs and variants showing an almost unique specificity for Leu-Gln as P2-P1 residues, allowing the development of broad-spectrum inhibitors.The design, synthesis, biological activity, and cocrystal structural information of newly conceived peptidomimetic covalent reversible inhibitors are herein described. The inhibitors display an aldehyde warhead, a Gln mimetic at P1 and modified P2-P3 residues. Particularly, functionalized proline residues were inserted at P2 to stabilize the beta-turn like bioactive conformation, modulating the affinity. The most potent compounds displayed low/sub-nM potency against the 3CLpro of SARS-CoV-2 and MERS-CoV and inhibited viral replication of three human CoVs, i.e. SARS-CoV-2, MERS-CoV, and HCoV 229 in different cell lines. Particularly, derivative 12 exhibited nM-low mu M antiviral activity depending on the virus, and the highest selectivity index. Some compounds were co-crystallized with SARS-CoV-2 3CLpro validating our design. Altogether, these results foster future work toward broad-spectrum 3CLpro inhibitors to challenge CoVs related pandemics