Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine.

A combined experimental and theoretical study has been carried out on 4-fluoro-threonine, the only naturally occurring fluorinated amino acid. Fluorination of the methyl group significantly increases the conformational complexity with respect to the parent amino acid threonine. The conformational landscape has been characterized in great detail, with special attention given to the inter-conversion pathways between different conformers. This led to the identification of 13 stable low-energy minima. The equilibrium population of so many conformers produces a very complicated and congested rotational spectrum that could be assigned through a strategy that combines several levels of quantum chemical calculations with the principles of machine learning. Twelve conformers out of 13 could be experimentally characterized. The results obtained from the analysis of the intra-molecular interactions can be exploited to accurately model fluorine-substitution effects in biomolecules.

A geo-chemo-mechanical study of a highly polluted marine system (Taranto, Italy) for the enhancement of the conceptual site model.

The paper presents the results of the analysis of the geo-chemo-mechanical data gathered through an innovative multidisciplinary investigation campaign in the Mar Piccolo basin, a heavily polluted marine bay aside the town of Taranto (Southern Italy). The basin is part of an area declared at high environmental risk by the Italian government. The cutting-edge approach to the environmental characterization of the site was promoted by the Special Commissioner for urgent measures of reclamation, environmental improvements and redevelopment of Taranto and involved experts from several research fields, who cooperated to gather a new insight into the origin, distribution, mobility and fate of the contaminants within the basin. The investigation campaign was designed to implement advanced research methodologies and testing strategies. Differently from traditional investigation campaigns, aimed solely at the assessment of the contamination state within sediments lying in the top layers, the new campaign provided an interpretation of the geo-chemo-mechanical properties and state of the sediments forming the deposit at the seafloor. The integrated, multidisciplinary and holistic approach, that considered geotechnical engineering, electrical and electronical engineering, geological, sedimentological, mineralogical, hydraulic engineering, hydrological, chemical, geochemical, biological fields, supported a comprehensive understanding of the influence of the contamination on the hydro-mechanical properties of the sediments, which need to be accounted for in the selection and design of the risk mitigation measures. The findings of the research represent the input ingredients of the conceptual model of the site, premise to model the evolutionary contamination scenarios within the basin, of guidance for the environmental risk management. The study testifies the importance of the cooperative approach among researchers of different fields to fulfil the interpretation of complex polluted eco-systems.

Proximate, fatty acids and metals in edible marine bivalves from Italian market: Beneficial and risk for consumers health.

Seafood is recognized as a healthy food choice due to high contents of essential nutrients, including polyunsaturated fatty acids (PUFAs) of the n-3 family. However, seafood is often contaminated by toxic compounds, which have adverse effects on human health. The aim of this study was to provide information about the percentage of edible part, condition index and the benefit and risk for human consumers health associated to the consumption of eight bivalve species (Flexopecten glaber, Mimachlamys varia, Modiolus barbatus, Mytilus galloprovincialis, Ostrea edulis, Ruditapes philippinarum, Solen marginatus and Venus verrucosa) of high commercial value, purchased from Taranto local fish markets. High percentage of edibility and condition index were found in all analysed species. The relatively high protein content, low levels of lipid and high percentage of healthy n-3 PUFAs make M. varia, O. edulis, S. marginatus, M. galloprovincialis, M. barbatus more suitable for benefit to consumers. Provisional tolerable weekly intake and hazard index calculated on the basis of trace metals in edible tissues, indicated specific recommendations for a responsible daily consumption of shellfish. For the most part of studied species, the estimated balance between beneficial and risk for consumers recommend a daily portion (RDP) lesser of 60 g/person/day than M. galloprovincialis, O. edulis and R. philippinarum (≥60 g/person/day). Careful risk-benefit considerations should promote seafood consumption while minimizing exposure to toxic contaminants.

Laboratory measurements and astronomical search for cyanomethanimine.

CONTEXT: C-cyanomethanimine (HNCHCN), existing in the two Z and E isomeric forms, is a key prebiotic molecule, but, so far, only the E isomer has been detected toward the massive star-forming region. Sagittarius B2(N) using transitions in the radio wavelength domain. AIMS: With the aim of detecting HNCHCN in Sun-like-star forming regions, the laboratory investigation of its rotational spectrum has been extended to the millimeter-/submillimeter-wave (mm-/submm-) spectral window in which several unbiased spectral surveys have been already carried out. METHODS: High-resolution laboratory measurements of the rotational spectrum of C-cyanomethanimine were carried out in the 100-420 GHz range using a frequency-modulation absorption spectrometer. We then searched for the C-cyanomethanimine spectral features in the mm-wave range using the high-sensitivity and unbiased spectral surveys obtained with the IRAM 30-m antenna in the ASAI context, the earliest stages of star formation from starless to evolved Class I objects being sampled. RESULTS: For both the Z and E isomers, the spectroscopic work has led to an improved and extended knowledge of the spectroscopic parameters, thus providing accurate predictions of the rotational signatures up to ~700 GHz. So far, no C-cyanomethanimine emission has been detected toward the ASAI targets, and upper limits of the column density of ~ 1011-1012 cm-2 could only be derived. Consequently, the C-cyanomethanimine abundances have to be less than a few 10-10 for starless and hot-corinos. A less stringent constraint, ≤ 10-9, is obtained for shocks sites. CONCLUSIONS: The combination of the upper limits of the abundances of C-cyanomethanimine together with accurate laboratory frequencies up to ~ 700 GHz poses the basis for future higher sensitivity searches around Sun-like-star forming regions. For compact (typically less than 1″) and chemically enriched sources such as hot-corinos, the use of interferometers as NOEMA and ALMA in their extended configurations are clearly needed.

Assessing hand hygiene compliance among healthcare workers in six Intensive Care Units.

INTRODUCTION: Healthcare associated infections (HAIs) are a cause of high morbidity, disability and reduced quality of life, as well as mortality and rising costs for health systems. Preventing the HAI risk by planning and implementing effective preventive strategies is important to safeguard patient health. METHODS: The study aimed to evaluate the presence of procedures and protocols for infection control, to assess the adhesion to the different aspects of hand hygiene (HH) and hand washing technique by healthcare workers in six ICUs. A perspective observational study was conducted in six ICUs. In each ICU, the adherence by health care workers to both hand hygiene practices and standard precautions was assessed, as well as the presence of procedures and written protocols. RESULTS: The findings showed that in all the involved ICUs, 73 of 142 required protocols and procedures were available. Specifically, 59 of 79 were available for general measure of risk control, 12 of 15 for hand hygiene, and 24 of 48 for standard precautions and isolation measures. Also, the results showed highly variable levels of adherence to the best hygiene practices in all the ICUs involved in the study, with compliance rates ranging from 3% to 100%, and 73 of 142 required protocols were available at the study time. CONCLUSIONS: Overall, the involved ICUs showed low levels of adherence to best hygiene practices. This suggests the need to implement immediate strategies for infection control in the ICUs. A multidisciplinary intervention could be effective in preventing and control the HAI risk.score was reached only by the third year students with regard to the proper HH. The level of knowledge about HAI was inadequate.A periodically check of nursing students' knowledge would be advisable in order to fill any gaps, improve training, reduce HAI and increase prevention measures compliance.

Surface Wave Cloak from Graded Refractive Index Nanocomposites.

Recently, a great deal of interest has been re-emerged on the possibility to manipulate surface waves, in particular, towards the THz and optical regime. Both concepts of Transformation Optics (TO) and metamaterials have been regarded as one of key enablers for such applications in applied electromagnetics. In this paper, we experimentally demonstrate for the first time a dielectric surface wave cloak from engineered gradient index materials to illustrate the possibility of using nanocomposites to control surface wave propagation through advanced additive manufacturing. The device is designed analytically and validated through numerical simulations and measurements, showing good agreement and performance as an effective surface wave cloak. The underlying design approach has much wider applications, which span from microwave to optics for the control of surface plasmon polaritons (SPPs) and radiation of nanoantennas.

[Occupational and environmental cancer in southern Sardinia: a survey on ten years of hospitalizations]. / Tumori ad elevata frazione eziologica occupazionale o ambientale nella ASL di Cagliari: un' analisi di 10 anni di ricoveri.

Based on hospital discharges in 1001-2010, we calculated risk of tumours with an elevated occupational and environmental etiological fraction by health district of residence within the Local Health Unit (LHU) N. 8 of Sardinia. With reference to the age and gender-specific hospitalization rates of the whole LHU, residents in the urban Cagliari health district showed an excess risk of haemolymphopoietic cancer (RR = 1.07; 95% CI 1.03-1.12) and bladder cancer (RR = 1.10; 95% CI 1.05-1.16); in both instances, risks were higher among female residents. The highest excess risk for lung cancer was observed among residents in the Quartu-Parteolla health district (RR = 1.13; 95% CI 1.05-1.21), and it was slightly higher among male residents. The results appear to confirm the role of urban factors in increasing cancer risk.

Mercury and methylmercury contamination in Mytilus galloprovincialis from Taranto Gulf (Ionian Sea, Southern Italy): risk evaluation for consumers.

Total mercury (THg) and methylmercury (Me-Hg) concentrations were determined in mussels (Mytilus galloprovincialis) from 10 stations located in the Mar Piccolo of Taranto (Ionian Sea, Taranto Gulf) an important semi-enclosed basin in Italy, devoted to mussel culture activities. The obtained results show that THg and Me-Hg concentrations ranged from 0.236 to 0.559 µg g(-1) d.w. and from 0.066 to 0.155 µg g(-1) d.w., respectively. Consequently, the Me-Hg/THg ratios ranged from 17% to 49%. The dietary intake of THg and Me-Hg were studied among children and adults from Taranto (Southern Italy). The estimated weekly intake for THg and Me-Hg was below the Provisional Tolerable Weekly Intake (PTWI) established by European Food Safety Autority (EFSA) for all sampled mussels, though their consumption provides a THg intake in children near the PTWI.

Slipping through the safety net. Adolescent health / sex education.

PIP: This article briefly identifies immigrant services that pertain to health and sexual matters in Italy. Italy has 683,600 foreigners who are officially registered as immigrants; 1.2% of total population. Most immigrants have limited tourist, student, or work visas. The Italian constitution provides for health care for all its citizens. A 1978 law spells out guarantees of adequate health care without discrimination. The Martinelli Law of 1990 provided for adequate health care for non-nationals living in Italy, who can show proof of employment and residence every December 31st. A new law in February 1998 guarantees regular health care to every non-national legally working or studying in Italy, living in a family context, and without a criminal record. The government has not been able to provide sufficient services for the 12,500 immigrants living in Genoa. Nongovernmental organizations (NGOs) try to fill the gap in services for immigrants by providing care to about 2000 women aged 18-30 years annually. At least 60% of immigrants receiving care from NGOs come from Latin America, 20% come from Eastern Europe, and 20% come from North and sub-Saharan Africa. Most are treated for emergency care due to violent accidents at home or work. Others desire reproductive health services, including contraception and abortion. The Italian Family Planning Association Clinic serves well-adjusted legal immigrants. The central hospital, in Genoa, served 1143 non-nationals in 1995. Almost 20% had psychiatric emergencies. Many immigrants are not official and thus miss out on primary health care.^ieng

The pharmacokinetics of one single preoperative dose of metronidazole or tinidazole.

Eight patients who were subjected to colorectal surgery received 1500 mg metronidazole and another 8 patients 1600 mg tinidazole. The two groups of patients were comparable in respect to age, body size, diagnoses, types of operations, premedication, and anaesthesia. Concentrations of the parent compounds and hydroxy-metronidazole were determined by high pressure liquid chromatography in serum and tissues (subcutaneous fat, rectus abdominal muscle, peritoneum, greater omentum, distal ileum, colon, appendix). The serum and tissue concentrations of metronidazole and tinidazole were within overlapping ranges. Hydroxy-metronidazole but not hydroxy-tinidazole was detected. The total area under the serum curves was 505 (SD: +/- 181) mg . h/l for metronidazole, 137 (+/- 38) mg . h/l for hydroxy-metronidazole, and 810 (+/- 286) mg . h/l for tinidazole. The serum half-life values in the same order were 8.5, 11.2, and 14.2 hours. The distribution volume (Vd,area) were 30.1 liter for metronidazole and 38.8 liter for tinidazole. The range of tissue concentrations were completely overlapping. The two regimens can, consequently, be assessed as pharmacokinetically similar.