Miracle-dz/UniFAR-FTUs huggingface dataset:
A Promising Route for the Development of a Computational Framework for Self-Assembly and Phase Behavior Prediction of Ionic Surfactants Using MARTINI.

Surfactants are amphiphilic molecules with multiple uses and industrial applications as detergents, wetting agents, emulsifiers etc. They can be divided into three main categories: non-ionic, ionic, and zwitterionic. The development of a universal computational framework able to predict key properties such as their critical micelle concentration and the size of the micelles they form and to ultimately extract phase diagrams for their aqueous solutions, possibly in the presence of salts and oils, using their chemical constitution as input, would provide valuable information for the design and the production of these materials. In this work, we focus on ionic surfactants and investigate a possible route towards the development of such a framework based on coarse-grained simulations using the MARTINI forcefield in two versions: its implicit solvent version, called dry MARTINI, and its explicit solvent version, called wet MARTINI. The surfactants considered in our efforts are the anionic Sodium Dodecyl Sulfate (SDS), and the three cationic Cetyl, Dodedyl, and Octyl Trimethyl Ammonium Bromide (CTAB, DTAB and OTAB, respectively). First, we choose their mapping onto coarse-grained MARTINI beads. Next, we estimate their critical micelle concentrations (cmc), their peak aggregation numbers, Nagg, and, in the case of SDS, its Small Angle Neutron Scattering (SANS) pattern at low concentrations, applying the dry MARTINI forcefield. With a single modification to the Lennard-Jones energy parameter between hydrophobic beads and invoking Ewald summation with a physically meaningful dielectric constant for electrostatic interactions, our estimates are in very good agreement with experimental results. Furthermore, we predict the phase behavior of SDS/water and CTAB/water binary solutions using wet MARTINI and find semi-quantitative agreement with experimental phase diagrams. We conclude that the MARTINI forcefield, with careful treatment of electrostatic interactions and appropriate modification of parameters for some key functional groups, can be a powerful ally in the quest for a universal computational framework for the design of new surfactants with improved properties.
The Antibacterial Activity of Lavender Essential Oil Alone and In Combination with Octenidine Dihydrochloride against MRSA Strains

In the post-antibiotic era the issue of bacterial resistance refers not only to antibiotics themselves but also to common antiseptics like octenidine dihydrochloride (OCT). This appears as an emerging challenge in terms of preventing staphylococcal infections, which are both potentially severe and easy to transfer horizontally. Essential oils have shown synergisms both with antibiotics and antiseptics. Therefore the aim of this study was to investigate the impact of lavender essential oil (LEO) on OCT efficiency towards methicillin-resistant S. aureus strains (MRSA). The LEO analyzed in this study increased the OCT’s susceptibility against MRSA strains. Subsequent FTIR analysis revealed cellular wall modifications in MRSA strain cultured in media supplemented with OCT or LEO/OCT. In conclusion, LEO appears to be a promising candidate for an efficient enhancer of conventional antiseptics.
In Vitro Antioxidant Activity Optimization of Nut Shell (Carya illinoinensis) by Extrusion Using Response Surface Methods

The pecan (Carya illinoinensis) nut shell is an important byproduct of the food processing industry that has not been previously explored as an antioxidant compound. This work aims to study the effect of the extrusion temperature and screw speed on the moisture content, water and oil absorption index, water solubility index, color, phenolic compounds, condensed tannin compounds, and antioxidant activity of pecan nut shell extrudates. Extrusion variables were adjusted using a response surface methodology. Extrusion, performed at 70 °C and 150 rpm, almost doubled the concentration of polyphenols in the non-extruded shell and significantly increased radical scavenging activity. Compounds in extrudates, performed at 70 °C and 150 rpm, were quantified by high-performance liquid chromatography (HPLC) with a diode-array detector (DAD) and identified by liquid chromatography coupled with time-of-flight mass spectrometry (LC-MSD-TOF). Extrusion significantly increased most phenolic acid compounds, including gallic acid, ellagic acid pentose, ellagic acid, dimethyl ellagic acid rhamnoside, and dimethyl ellagic acid. The soluble fiber in extrudates was more than three-fold higher than in the control. Therefore, extrusion at 70 °C and 150 rpm increased the concentration of phenolic compounds, antioxidant activity, and total dietary and soluble fiber. Our findings support the notion that extruded pecan nut shell can be used in clean-label products and improve their nutraceutical value.
Danish and Swedish Radiographers’ Attitudes towards their Profession and Reporting Radiography - A Qualitative Study

Reporting radiographers can write diagnostic statements on radiological images. Unlike in Denmark, Sweden has not implemented reporting radiographers. The aim of the study was to examine how Danish and Swedish radiographers’ view the use of reporting radiographers through the contexts profession and professional development. Fourteen radiographers from two Danish and four Swedish hospitals were interviewed with a semi-structured interview guide. The interview material was analysed using qualitative content analysis. Results showed radiographers in both countries were positive towards using reporting radiographers as long as they undergo proper education and have clearly defined areas of responsibility. Swedish radiographers were more ambivalent than their Danish counterparts regarding the responsibilities for reporting radiographers. There is need for further research into these subject matters and the inclusion of viewpoints from other professional groups in the radiology department. Future quantitative studies may also be used to provide valuable generalisation of viewpoints. (Less)
Gut Microbial, Inflammatory and Metabolic Signatures in Older People with Physical Frailty and Sarcopenia: Results from the BIOSPHERE Study

Physical frailty and sarcopenia (PF&S) share multisystem derangements, including variations in circulating amino acids and chronic low-grade inflammation. Gut microbiota balances inflammatory responses in several conditions and according to nutritional status. Therefore, an altered gut-muscle crosstalk has been hypothesized in PF&S. We analyzed the gut microbial taxa, systemic inflammation, and metabolic characteristics of older adults with and without PF&S. An innovative multi-marker analytical approach was applied to explore the classification performance of potential biomarkers for PF&S. Thirty-five community dwellers aged 70+, 18 with PF&S, and 17 nonPF&S controls were enrolled. Sequential and Orthogonalized Covariance Selection (SO-CovSel), a multi-platform regression method developed to handle highly correlated variables, was applied. The SO-CovSel model with the best prediction ability using the smallest number of variables was built using seven mediators. The model correctly classified 91.7% participants with PF&S and 87.5% nonPF&S controls. Compared with the latter group, PF&S participants showed higher serum concentrations of aspartic acid, lower circulating levels of concentrations of threonine and macrophage inflammatory protein 1α, increased abundance of Oscillospira and Ruminococcus microbial taxa, and decreased abundance of Barnesiellaceae and Christensenellaceae. Future investigations are warranted to determine whether these biomediators are involved in PF&S pathophysiology and may, therefore, provide new targets for interventions.
Improving Route Selections in ZigBee Wireless Sensor Networks

The ZigBee wireless communication specifications forecast the use of multihop routes between nodes and define that nodes select their routes based on their costs. The specifications define how to compute a route cost from the probability of successfully transmitting on each of the routes’ links; and it is recommended that such probabilities be obtained by counting received link status messages or averaging link quality indicators from received packets. In this paper, we study the performance of these two recommended procedures, show that they can lead to degraded route selections, and propose a procedure that can improve route selections without modifications to the ZigBee protocol or frame formats. Our procedure estimates the probability of successful transmission on each link, based on information from the medium access layer during unicast packet transmissions, and includes a modification into how ZigBee nodes treat routing messages internally in order to reduce variations in the link cost estimates. Focusing on a home environment with one or two hops, our simulation results show that, in several scenarios, our procedure performs better than either of the two procedures recommended in the ZigBee specifications.
Host plant adaptation during contemporary range expansion in the monarch butterfly

Herbivores that have recently expanded their host plant ranges provide opportunities to test hypotheses about the evolution of host plant specialization. Here, we take advantage of the contemporary global range expansion of the monarch butterfly (Danaus plexippus) and conduct a reciprocal rearing experiment involving monarch populations with divergent host plant assemblages. Specifically, we ask the following questions: (1) Do geographically disparate populations of monarch butterflies show evidence for local adaptation to their host plants? If so, what processes contribute to this pattern? (2) How is dietary breadth related to performance across multiple host species in monarch populations? (3) Does the coefficient of variation in performance vary across sympatric versus allopatric hosts?
Health status of a sample of Beninese seafarers examined on the occasion of medical fitness for work at sea.

BACKGROUND In view of the considerable risks involved in maritime work, the medical fitness of seafarers is of paramount importance. A study carried out in May 2018 in Benin made it possible to describe the health profile of seafarers who received a medical examination before boarding and to identify the diseases likely to hinder their medical aptitude for this profession. MATERIALS AND METHODS This is a retrospective cross-sectional study that was based on 125 medical files registered from 2013 to 2017 and selected on the basis of the criteria of completeness, readability and non-overload of the entries. RESULTS The results showed that more than half (63.2%) of the seafarers in our series are over 40 years old. The prevalence of high blood pressure was 28.4% in the seafarer population. Obesity was detected in 21.5% of subjects. Of the moderate cases of hearing loss found, 4 out of 5 worked at the machine station. The unrestricted fitness level was 86.4%. One (0.8%) case of physical restriction and 12.8% of cases of mandatory wearing of medical glasses at work were reported. The "healthy worker effect" may underestimate the risk of marine activity to the health of seafarers when referring to the general population. CONCLUSIONS The study provides opportunities to improve the seafarers' health situation in accordance with international provisions such as the Maritime Labour Convention, 2006 (MLC, 2006) ratified by Benin in June 2011.
Temporal Measures in Cardiac Structure and Function During the Development of Obesity Induced by Different Types of Western Diet in a Rat Model

Obesity is recognized worldwide as a complex metabolic disorder that has reached epidemic proportions and is often associated with a high incidence of cardiovascular diseases. To study this pathology and evaluate cardiac function, several models of diet-induced obesity (DIO) have been developed. The Western diet (WD) is one of the most widely used models; however, variations in diet composition and time period of the experimental protocol make comparisons challenging. Thus, this study aimed to evaluate the effects of two different types of Western diet on cardiac remodeling in obese rats with sequential analyses during a long-term follow-up. Male Wistar rats were distributed into three groups fed with control diet (CD), Western diet fat (WDF), and Western diet sugar (WDS) for 41 weeks. The animal nutritional profile and cardiac histology were assessed at the 41st week. Cardiac structure and function were evaluated by echocardiogram at four different moments: 17, 25, 33, and 41 weeks. A noninvasive method was performed to assess systolic blood pressure at the 33rd and 41st week. The animals fed with WD (WDF and WDS) developed pronounced obesity with an average increase of 86.5% in adiposity index at the end of the experiment. WDF and WDS groups also presented hypertension. The echocardiographic data showed no structural differences among the three groups, but WDF animals presented decreased endocardial fractional shortening and ejection fraction at the 33rd and 41st week, suggesting altered systolic function. Moreover, WDF and WFS animals did not present hypertrophy and interstitial collagen accumulation in the left ventricle. In conclusion, both WD were effective in triggering severe obesity in rats; however, only the WDF induced mild cardiac dysfunction after long-term diet exposure. Further studies are needed to search for an appropriate DIO model with relevant cardiac remodeling.
Photosynthetic characterization of transgenic Synechocystis expressing a plant thiol/disulfide-modulating protein

ABSTRACT A previous study showed that introducing an Arabidopsis thaliana thiol/disulfide-modulating protein, Low Quantum Yield of Photosystem II 1 (LQY1), into the cyanobacterium Synechocystis sp. PCC6803 increased the efficiency of Photosystem II (PSII) photochemistry. In the present study, the authors provided additional evidence for the role of AtLQY1 in improving PSII photochemical efficiency and cell growth. Light response curve analysis showed that AtLQY1-expressing Synechocystis grown at a moderate growth light intensity (50 µmol photons m−2 s−1) had higher minimal, maximal, and variable fluorescence than the empty-vector control, under a wide range of actinic light intensities. Light induction and dark recovery curves demonstrated that AtLQY1-expressing Synechocystis grown at the moderate growth light intensity had higher effective PSII quantum yield, higher photochemical quenching, lower regulated heat dissipation (non-photochemical quenching), low amounts of reduced plastoquinone, and higher amounts of oxidized plastoquinone than the empty-vector control. Furthermore, growth curve analysis indicated that AtLQY1-expressing Synechocystis grew faster than the empty-vector control at the moderate growth light intensity. These results suggest that transgenic expression of AtLQY1 in Synechocystis significantly improves PSII photochemical efficiency and overall cell growth.
Dimensions of Work-Related Age Stereotypes and In-Group Favoritism

Age stereotypes in the context of work take effect in management decisions and leadership behavior. We aimed to comprehensively measure main dimensions of work-related age stereotypes, namely, performance, adaptability, reliability, and warmth, and explored how they vary across age groups, thereby testing predictions of social identity theory and associations with social contact. Three hundred and eighty German nurses aged between 19 and 63 years participated in this study. Older nurses were seen as more competent, less physically strong, and less adaptable, whereas younger nurses were seen as less reliable and less warm. In-group bolstering was observed for both age groups, however, much stronger for older professionals. Besides age, contact quality, the number of very close older colleagues, the perception of aging, and the perception of older people in general were associated with age stereotypes about older nurses. We conclude with a discussion of measures to reduce age stereotypes at work.
Evaluating Integrated Care for Children: A Clarion Call or a Call for Clarity?

“Integrated care” is often used to describe concepts such as coordinated and seamless care instead of the often fragmented and episodic care that patients receive.1 Integrated care reflects the aspirations of modern health care systems and receives significant academic attention. A PubMed search yields >53 000 articles, including >7000 publications about children <18 years old, some of which are published in journals wholly dedicated to the topic (eg, International Journal of Integrated Care ). Integrated care is particularly important for the children and youth with chronic conditions who frequently require care by multiple providers in multiple locations over time.2 Achieving integrated care in pediatric health systems adds layers of complexity because of the incorporation of educational and developmental services and other community supports to optimize health. Transitions within and across these systems occur frequently in childhood, including transitions across settings (eg, hospital to home) and across time (eg, preschool to school age), adding further challenges. Pediatric-specific barriers to integrated care include the diversity and/or rarity of underlying conditions among children with chronic illness, the distinct stakeholders in … Address correspondence to Eyal Cohen, MD, MSc, Department of Pediatrics, The Hospital for Sick Children, 555 University Ave, Toronto, ON, Canada M5G 1X8. E-mail: eyal.cohen{at}sickkids.ca
The level of fecal calprotectin significantly correlates with Clostridium difficile infection severity.

INTRODUCTION Fecal calprotectin (FC) rises significantly in intestinal inflammation accompanied by neutrophil activation - such as Clostridium difficile infection (CDI). The aim of the study was to evaluate the benefit of FC testing in assessing the severity of CDI. MATERIALS AND METHODS The study group included 76 patients with CDI hospitalized in the Jagiellonian University Hospital in Krakow from July 2017 till January 2018. FC levels were measured using an EIA (Enzyme Immunoassay). Demographic, clinical information and blood tests were recorded using standardized data collection forms. The selection of patients into non-severe and severe groups was carried out in accordance with the ESCMID criteria (European Society of Clinical Microbiology and Infectious Diseases) and some modi cations to those criteria were proposed. RESULTS the studied population included 76 patients (39 men and 37 women) with CDI aged from 24 to 98 years (mean: 72). Median calprotectin level was 739 (Q25-Q75: 612-799 μg/g), characteristic of patients with colitis. A statistically significant difference in FC concentration in patients with severe vs non-severe CDI was observed (severe - 770 vs non-severe - 659 μg/g, p = 0.009). FC directly correlated with platelets level; however, no correlation between FC level and the blood parameters prognostic for CDI (leukocyte, neutrophil count, albumin, creatinine levels) was found. CONCLUSION FC level is an indication of ongoing intestinal inflammation in CDI patients. FC level significantly correlated with CDI severity, which demonstrates that FC could serve as a predictive marker for assessing CDI severity.
Changes in the etiology of viral lower respiratory tract infections in hospitalized children in Wenzhou, China: 2008‐2017

This study investigated the seasonality and secular trends in the etiology of viral lower respiratory tract infections (LRTIs) among hospitalized children in Wenzhou, southeastern China. A retrospective review was conducted concerning viral LRTIs in children hospitalized at a university hospital between January 1, 2008 and December 31, 2017. Direct immunofluorescence was used to detect respiratory syncytial virus (RSV), adenovirus (AdV), influenza A virus (Inf A), influenza B virus (Inf B), and human parainfluenza virus types 1 to 3 (hPIV1‐3). Of 89 898 children tested, at least one viral respiratory pathogen was identified in 25.6% and multiple pathogens were identified in 0.4%. RSV (17.6%), hPIV3 (4.0%), and AdV (2.2%) were the most frequently detected pathogens. The proportion of positive samples varied with age and was the highest in children aged <6 months (36.2%). Seasonal differences were observed in RSV, AdV, Inf A, Inf B, hPIV1, and hPIV3 infections. There was a declining trend in the proportion of positive samples over time, primarily due to a decrease in RSV and hPIV3 infections. RSV, hPIV3, and AdV were the most common viral respiratory pathogens identified among hospitalized children with LRTIs. The distribution of viruses varied with age and season.
Three-Dimensional Optical Scanning in Post–kala-azar Dermal Leishmaniasis (PKDL)

Abstract. Post–kala-azar dermal leishmaniasis may occur after successful treatment of visceral leishmaniasis and is characterized by macules, papules, or nodules in the skin, with varying size. The response to antileishmanial therapy remains difficult to assess because there are presently no reliable biomarkers. To date, skin lesions are clinically assessed for decrease in size or change in color, which is invariably subjective. Novel 3-dimensional optical scanning devices offer safe and field-adapted methods to objectively assess skin lesions for changes over time in size and color that can be quantified with great accuracy.
Virtual Reality Games as an Adjunct in Improving Upper Limb Function and General Health among Stroke Survivors

Virtual reality (VR) games has the potential to improve patient outcomes in stroke rehabilitation. However, there is limited information on VR games as an adjunct to standard physiotherapy in improving upper limb function. This study involved 36 participants in both experimental (n = 18) and control (n = 18) groups with a mean age (SD) of 57 (8.20) and 63 (10.54) years, respectively. Outcome measures were the Fugl-Meyer assessment for upper extremities (FMA-UE), Wolf motor function test (WMFT), intrinsic motivation inventory (IMI), Lawton of instrumental activities of daily living (IADL), and stroke impact scale (SIS) assessed at pre-post intervention. The experimental group had 0.5 h of upper limb (UL) VR games with 1.5 h of standard physiotherapy, and the control group received 2 h of standard physiotherapy. The intervention for both groups was performed once a week for eight consecutive weeks. The results showed a significant time–group interaction effect for IMI (p = 0.001), Lawton IADL (p = 0.01) and SIS domain of communication (p = 0.03). A significant time effect was found in FMA-UE (p = 0.001), WMFT (p = 0.001), Lawton IADL (p = 0.01), and SIS domains; strength, ADL and stroke recovery (p < 0.05). These results indicated an improvement in UL motor ability, sensory function, instrumental ADL, and quality of life in both groups after eight weeks of intervention. However, no significant (p > 0.05) group effect on all the outcome measures was demonstrated. Thus, replacing a portion of standard physiotherapy time with VR games was equally effective in improving UL function and general health compared to receiving only standard physiotherapy among stroke survivors.