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•Moltemplate streamlines preparation of coarse-grained molecular dynamics simulations.•Moltemplate is designed to be as general as possible.•The moltemplate file format promotes ...validation and reproducibility of simulations.
Coarse-grained models have long been considered indispensable tools in the investigation of biomolecular dynamics and assembly. However, the process of simulating such models is arduous because unconventional force fields and particle attributes are often needed, and some systems are not in thermal equilibrium. Although modern molecular dynamics programs are highly adaptable, software designed for preparing all-atom simulations typically makes restrictive assumptions about the nature of the particles and the forces acting on them. Consequently, the use of coarse-grained models has remained challenging. Moltemplate is a file format for storing coarse-grained molecular models and the forces that act on them, as well as a program that converts moltemplate files into input files for LAMMPS, a popular molecular dynamics engine. Moltemplate has broad scope and an emphasis on generality. It accommodates new kinds of forces as they are developed for LAMMPS, making moltemplate a popular tool with thousands of users in computational chemistry, materials science, and structural biology. To demonstrate its wide functionality, we provide examples of using moltemplate to prepare simulations of fluids using many-body forces, coarse-grained organic semiconductors, and the motor-driven supercoiling and condensation of an entire bacterial chromosome.
Background
The number of shoulder arthroscopies is steadily increasing to treat glenohumeral joint disorders, among which the rotator cuff tear is the most common. The prevalence of this condition ...ranges from 13% to 37% in the general population without considering the number of asymptomatic patients. The gold standard procedure for rotator cuff repair is still undefined. The purpose of this study is to evaluate a population who underwent a single row (SR) rotator cuff repair and correlate their clinical results with MRI findings.
Materials and methods
Sixty-seven consecutive rotator cuff procedures were retrospectively selected. All patients were diagnosed with a full-thickness rotator cuff tear and subsequently treated with an arthroscopic SR repair technique. Each patient was clinically assessed with the DASH questionnaire and the Constant–Murley Score to grade their satisfaction. Moreover, rotator cuff repair integrity was evaluated by MRI and graded using the Sugaya score.
Results
Mean follow-up was 19.5 ± 5.7 months. The mean Constant score was 82.8 ± 13.0 points, with 55 patients reporting excellent results. No patient scored less than 30 points, which could be deemed as unsatisfying. Meanwhile, on the DASH questionnaire, 6.1% of our patients rated their clinical outcome as unsatisfying, whereas 75.8% rated their outcome as excellent. Postoperative MRI classified 45 patients (83.3%) as either Sugaya type I, II, or III, whereas 9 patients (16.7%) presented a Sugaya type IV consistent with a full-thickness cuff retear. Of these nine patients, five (55.6%) and three (33.3%) reported excellent results for the Constant score and DASH questionnaire, respectively. The Mann–Whitney test reported that the retear group had worse scores than the intact repaired cuff group for pain (8.3 ± 5.0 versus 13.1 ± 3.4), Constant Score (68.8 ± 18.5 versus 83.1 ± 11.6), and DASH (66.2 ± 22.1 versus 44.2 ± 14.9). Still, range of motion (ROM) differences were not significant, except for better forward flexion in the intact group (
p
< 0.039).
Conclusions
Both groups with intact repaired and retorn cuffs showed improvement in their condition, but unexpectedly, there is no significant correlation between patient satisfaction and rotator cuff integrity.
Level of evidence
IV
A supply chain (SC) is a network of interests, information, and materials involved in processes that produce value for customers. The implementation of blockchain technology in SC management in ...healthcare has had results. This review aims to summarize how blockchain technology has been used to address SC challenges in healthcare, specifically for drugs, medical devices (DMDs), and blood, organs, and tissues (BOTs). A systematic review was conducted by following the PRISMA guidelines and searching the PubMed and Proquest databases. English-language studies were included, while non-primary studies, as well as surveys, were excluded. After full-text assessment, 28 articles met the criteria for inclusion. Of these, 15 (54%) were classified as simulation studies, 12 (43%) were classified as theoretical, and only one was classified as a real case study. Most of the articles (n = 23, 82%) included the adoption of smart contracts. The findings of this systematic review indicated a significant but immature interest in the topic, with diverse ideas and methodologies, but without effective real-life applications.
We employ atomistic molecular dynamics simulations to predict the alignment and anchoring strength of a typical nematic liquid crystal, 4-n-pentyl-4′-cyano biphenyl (5CB), on different forms of ...silica. In particular, we study a thin (∼20 nm) film of 5CB supported on surfaces of crystalline (cristobalite) and amorphous silica of different roughness. We find that the orientational order at the surface and the anchoring strength depend on the morphology of the silica surface and its roughness. Cristobalite yields a uniform planar orientation and increases the order at the surface with respect to the bulk whereas amorphous glass has a disordering effect. Despite the low order at the amorphous surfaces, a planar orientation is established with a persistence length into the film higher than the one obtained for cristobalite.
This meta-analysis of observational studies aimed at estimating the overall prevalence of overdiagnosis and overtreatment in subjects with a clinical diagnosis of Chronic Obstructive Pulmonary ...Disease (COPD). MedLine, Scopus, Embase and Cochrane databases were searched, and random-effect meta-analyses of proportions were stratified by spirometry criteria (Global Initiative for COPD (GOLD) or Lower Limit of Normal (LLN)), and setting (hospital or primary care). Forty-two studies were included. Combining the data from 39 datasets, including a total of 23,765 subjects, the pooled prevalence of COPD overdiagnosis, according to the GOLD definition, was 42.0% (95% Confidence Interval (CI): 37.3–46.8%). The pooled prevalence according to the LLN definition was 48.2% (40.6–55.9%). The overdiagnosis rate was higher in primary care than in hospital settings. Fourteen studies, including a total of 8183 individuals, were included in the meta-analysis estimating the prevalence of COPD overtreatment. The pooled rates of overtreatment according to GOLD and LLN definitions were 57.1% (40.9–72.6%) and 36.3% (17.8–57.2%), respectively. When spirometry is not used, a large proportion of patients are erroneously diagnosed with COPD. Approximately half of them are also incorrectly treated, with potential adverse effects and a massive inefficiency of resources allocation. Strategies to increase the compliance to current guidelines on COPD diagnosis are urgently needed.
A confirmatory, highly selective multi-residue method based on liquid chromatography coupled to hybrid high resolution mass spectrometry (LC-Q-Orbitrap) was developed and validated for the ...determination of 12 regulated coccidiostats in eggs and muscle. Particularly, ionophore antibiotics (lasalocid, maduramicin, monensin, narasin, salinomycin and semduramicin) and synthetic coccidiostats (diclazuril, halofuginone, nicarbazin as 4,4′-dinitrocarbanilide fraction, robenidine and toltrazuril as toltrazuril-sulphone) were included in the method. The sample preparation consisted in the extraction of the analytes from the matrix with acetonitrile, followed by a clean-up step with Oasis® PRiME HLB SPE and a defatting procedure with n-hexane. Validation was successfully performed according to Commission Implementing Regulation (EU) 2021/808, starting from 1 µg kg−1. The procedure was verified through the analysis of a certified reference material (CRM) and the occurrence of the residues was assessed in the context of the Italian National Residue Control Plan (NRCP).
In this cohort study, the general population of an Italian Province was followed for three years after the start of the pandemic, in order to identify the predictors of SARS-CoV-2 infection and ...severe or lethal COVID-19. All the National Healthcare System information on biographical records, vaccinations, SARS-CoV-2 swabs, COVID-19 cases, hospitalizations and co-pay exemptions were extracted from 25 February 2020 to 15 February 2023. Cox proportional hazard analysis was used to compute the relative hazards of infection and severe or lethal COVID-19, adjusting for age, gender, vaccine status, hypertension, diabetes, major cardiovascular diseases (CVD), chronic obstructive pulmonary disease (COPD), kidney disease or cancer. Among the 300,079 residents or domiciled citizens, 41.5% had ≥1 positive swabs during the follow-up (which lasted a mean of 932 days). A total of 3.67% of the infected individuals experienced severe COVID-19 (n = 4574) and 1.76% died (n = 2190). Females, the elderly and subjects with diabetes, CVD, COPD, kidney disease and cancer showed a significantly higher risk of SARS-CoV-2 infection. The likelihood of severe or lethal COVID-19 was >90% lower among the youngest, and all comorbidities were independently associated with a higher risk (ranging from +28% to +214%) of both outcomes. Two years after the start of the immunization campaign, the individuals who received ≥2 doses of COVID-19 vaccines still showed a significantly lower likelihood of severe or lethal disease, with the lowest risk observed among subjects who received at least one booster dose.
Volcanic activity is observed worldwide with a variety of ground and space-based remote sensing instruments, each with advantages and drawbacks. No single system can give a comprehensive description ...of eruptive activity, and so, a multi-sensor approach is required. This work integrates infrared and microwave volcanic ash retrievals obtained from the geostationary Meteosat Second Generation (MSG)-Spinning Enhanced Visible and Infrared Imager (SEVIRI), the polar-orbiting Aqua-MODIS and ground-based weather radar. The expected outcomes are improvements in satellite volcanic ash cloud retrieval (altitude, mass, aerosol optical depth and effective radius), the generation of new satellite products (ash concentration and particle number density in the thermal infrared) and better characterization of volcanic eruptions (plume altitude, total ash mass erupted and particle number density from thermal infrared to microwave). This approach is the core of the multi-platform volcanic ash cloud estimation procedure being developed within the European FP7-APhoRISM project. The Mt. Etna (Sicily, Italy) volcano lava fountaining event of 23 November 2013 was considered as a test case. The results of the integration show the presence of two volcanic cloud layers at different altitudes. The improvement of the volcanic ash cloud altitude leads to a mean difference between the SEVIRI ash mass estimations, before and after the integration, of about the 30%. Moreover, the percentage of the airborne "fine" ash retrieved from the satellite is estimated to be about 1%-2% of the total ash emitted during the eruption. Finally, all of the estimated parameters (volcanic ash cloud altitude, thickness and total mass) were also validated with ground-based visible camera measurements, HYSPLIT forward trajectories, Infrared Atmospheric Sounding Interferometer (IASI) satellite data and tephra deposits.
The World Health Organization (WHO) recommends that schools adopt a whole-school strategy for healthy behaviors involving different health professionals. The present systematic review aimed to ...evaluate the efficacy of nurse-led interventions in collaboration with kinesiologists on physical activity and lifestyle behaviors' outcomes in school settings. The protocol was registered in PROSPERO (ID: CRD42022343410). The primary research study was developed through the PICOS question: children and adolescence 6-18 years (P); school nurse-led interventions in promoting physical activity (PA) and reducing sedentary behaviors (I); usual lessons, no intervention focusing on PA (C); PA levels, sedentary behaviors, and healthy lifestyle behaviors (O); experimental or observational study with original primary data and full-text studies written in English (S). Seven studies were included. Interventions were heterogeneous: besides physical activities carried out in all studies, the interventions were based on different health models and strategies (counselling, face-to-face motivation, education). Five out of seven articles investigated PA levels or their related behaviors using questionnaires, and two used ActiGraph accelerometers. Lifestyle behaviors were assessed with heterogeneous methods. Five out of seven articles showed an improvement in at least one outcome after the interventions, whereas two papers showed a statistically non-significant improvement. In conclusion, school interventions involving nurses, also in association with other professionals such as kinesiologists, can be effective in reducing sedentary behaviors and improving healthy lifestyles in children and adolescents.
Even though Family and Community Nurses (FCNs) were introduced into the Italian healthcare system in 2000, to date, there is a substantial knowledge gap regarding the implementation of these ...professional figures within the Primary Care (PC) system. This scoping review aims to provide a comprehensive picture of the role of FCNs in managing older adults and the elderly with chronic conditions within the Italian PC system. A search on Medline, Cumulative Index to Nursing and Allied Health Literature, Cochrane Library, Embase, and Scopus was conducted including studies published until 7 April 2023. Among 141 potential articles, only 4 met our inclusion criteria. Each of these studies attributed their findings to the presence of FCNs. They reported a significant decrease in the prevalence of several behaviours among patients diagnosed with hypertension, a reduction in metabolic complications among frail patients receiving home enteral nutrition, a decline in hospital readmissions or emergency services utilization among patients >65 years of ages with at least one chronic disease, and, notably, a high level of effectiveness in detecting major cardiovascular events in patients with cardiac implantable electronic devices. Despite the effectiveness of interventions managed by FCNs, comprehensive information and research on the integration of this role within the PC setting are still lacking in the Italian healthcare system.
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