Impact of coking plant to heavy metal characteristics in groundwater of surrounding areas: Spatial distribution, source apportionment and risk assessments.

Coking industry is a potential source of heavy metals (HMs) pollution. However, its impacts to the groundwater of surrounding residential areas have not been well understood. This study investigated the pollution characteristics and health risks of HMs in groundwater nearby a typical coking plant. Nine HMs including Fe, Zn, Mo, As, Cu, Ni, Cr, Pb and Cd were analyzed. The average concentration of total HMs was higher in the nearby area (244.27 µg/L) than that of remote area away the coking plant (89.15 µg/L). The spatial distribution of pollution indices including heavy metal pollution index (HPI), Nemerow index (NI) and contamination degree (CD), all demonstrated higher values at the nearby residential areas, suggesting coking activity could significantly impact the HMs distribution characteristics. Four sources of HMs were identified by Positive Matrix Factorization (PMF) model, which indicated coal washing and coking emission were the dominant sources, accounted for 40.4%, and 31.0%, respectively. Oral ingestion was found to be the dominant exposure pathway with higher exposure dose to children than adults. Hazard quotient (HQ) values were below 1.0, suggesting negligible non-carcinogenic health risks, while potential carcinogenic risks were from Pb and Ni with cancer risk (CR) values > 10-6. Monte Carlo simulation matched well with the calculated results with HMs concentrations to be the most sensitive parameters. This study provides insights into understanding how the industrial coking activities can impact the HMs pollution characteristics in groundwater, thus facilitating the implement of HMs regulation in coking industries.

Integrative Modeling of 3D Genome Organization by Bayesian Molecular Dynamics Simulations with Hi-C Metainference.

Polymer modeling has been playing an increasingly important role in complementing 3D genome experiments, both to aid their interpretation and to reveal the underlying molecular mechanisms. This chapter illustrates an application of Hi-C metainference, a Bayesian approach to explore the 3D organization of a target genomic region by integrating experimental contact frequencies into a prior model of chromatin. The method reconstructs the conformational ensemble of the target locus by combining molecular dynamics simulation and Monte Carlo sampling from the posterior probability distribution given the data. Using prior chromatin models at both 1 kb and nucleosome resolution, we apply this approach to a 30 kb locus of mouse embryonic stem cells consisting of two well-defined domains linking several gene promoters together. Retaining the advantages of both physics-based and data-driven strategies, Hi-C metainference can provide an experimentally consistent representation of the system while at the same time retaining molecular details necessary to derive physical insights.

Three-Dimensional Simulation of Whole-Genome Structuring Through the Transition from Anaphase to Interphase.

In order to analyze the three-dimensional genome architecture, it is important to simulate how the genome is structured through the cell cycle progression. In this chapter, we present the usage of our computation codes for simulating how the human genome is formed as the cell transforms from anaphase to interphase. We do not use the global Hi-C data as an input into the genome simulation but represent all chromosomes as linear polymers annotated by the neighboring region contact index (NCI), which classifies the A/B type of each local chromatin region. The simulated mitotic chromosomes heterogeneously expand upon entry to the G1 phase, which induces phase separation of A and B chromatin regions, establishing chromosome territories, compartments, and lamina and nucleolus associations in the interphase nucleus. When the appropriate one-dimensional chromosomal annotation is possible, using the protocol of this chapter, one can quantitatively simulate the three-dimensional genome structure and dynamics of human cells of interest.

Method to Study the Survival Abilities of Foodborne Bacterial Pathogens Under Food Processing Conditions.

Properly using controllable atmospheric containers can facilitate investigations of the survival abilities and physiological states of key and emerging-foodborne pathogens under recreated applicable food processing environmental conditions. Notably, saturated salt solutions can efficiently control relative humidity in airtight containers. This chapter describes a practical experimental setup, with necessary prerequisites for exposing foodborne pathogens to simulated and relevant food processing environmental conditions. Subsequent analyses for studying cell physiology will also be suggested.

A data science pipeline applied to Australia's 2022 COVID-19 Omicron waves.

The field of software engineering is advancing at astonishing speed, with packages now available to support many stages of data science pipelines. These packages can support infectious disease modelling to be more robust, efficient and transparent, which has been particularly important during the COVID-19 pandemic. We developed a package for the construction of infectious disease models, integrated it with several open-source libraries and applied this composite pipeline to multiple data sources that provided insights into Australia's 2022 COVID-19 epidemic. We aimed to identify the key processes relevant to COVID-19 transmission dynamics and thereby develop a model that could quantify relevant epidemiological parameters. The pipeline's advantages include markedly increased speed, an expressive application programming interface, the transparency of open-source development, easy access to a broad range of calibration and optimisation tools and consideration of the full workflow from input manipulation through to algorithmic generation of the publication materials. Extending the base model to include mobility effects slightly improved model fit to data, with this approach selected as the model configuration for further epidemiological inference. Under our assumption of widespread immunity against severe outcomes from recent vaccination, incorporating an additional effect of the main vaccination programs rolled out during 2022 on transmission did not further improve model fit. Our simulations suggested that one in every two to six COVID-19 episodes were detected, subsequently emerging Omicron subvariants escaped 30-60% of recently acquired natural immunity and that natural immunity lasted only one to eight months on average. We documented our analyses algorithmically and present our methods in conjunction with interactive online code notebooks and plots. We demonstrate the feasibility of integrating a flexible domain-specific syntax library with state-of-the-art packages in high performance computing, calibration, optimisation and visualisation to create an end-to-end pipeline for infectious disease modelling. We used the resulting platform to demonstrate key epidemiological characteristics of the transition from the emergency to the endemic phase of the COVID-19 pandemic.

Impact of vaccination on Omicron's escape variants: Insights from fine-scale modelling of waning immunity in Hong Kong.

COVID-19 vaccine-induced protection declines over time. This waning of immunity has been described in modelling as a lower level of protection. This study incorporated fine-scale vaccine waning into modelling to predict the next surge of the Omicron variant of the SARS-CoV-2 virus. In Hong Kong, the Omicron subvariant BA.2 caused a significant epidemic wave between February and April 2022, which triggered high vaccination rates. About half a year later, a second outbreak, dominated by a combination of BA.2, BA.4 and BA.5 subvariants, began to spread. We developed mathematical equations to formulate continuous changes in vaccine boosting and waning based on empirical serological data. These equations were incorporated into a multi-strain discrete-time Susceptible-Exposed-Infectious-Removed model. The daily number of reported cases during the first Omicron outbreak, with daily vaccination rates, the population mobility index and daily average temperature, were used to train the model. The model successfully predicted the size and timing of the second surge and the variant replacement by BA.4/5. It estimated 655,893 cumulative reported cases from June 1, 2022 to 31 October 2022, which was only 2.69% fewer than the observed cumulative number of 674,008. The model projected that increased vaccine protection (by larger vaccine coverage or no vaccine waning) would reduce the size of the second surge of BA.2 infections substantially but would allow more subsequent BA.4/5 infections. Increased vaccine coverage or greater vaccine protection can reduce the infection rate during certain periods when the immune-escape variants co-circulate; however, new immune-escape variants spread more by out-competing the previous strain.

Advancing oil-water separation: Design and efficiency of amphiphilic hyperbranched demulsifiers.

HYPOTHESIS: An innovative strategy for designing high-performance demulsifiers is proposed. It hypothesizes that integrating mesoscopic molecular simulations with macroscopic physicochemical experiments can enhance the understanding and effectiveness of demulsifiers. Specifically, it is suggested that amphiphilic hyperbranched polyethyleneimine (CHPEI) could act as an efficient demulsifier in oil-water systems, with its performance influenced by its adsorption behaviors at the oil-water interface and its ability to disrupt asphaltene-resin aggregates. EXPERIMENTS: Several coarse-grained models of oil-water systems, with CHPEI, are constructed using dissipative particle dynamics (DPD) simulation. Following the insights gained from the simulations, a series of CHPEI-based demulsifiers are designed and synthesized. Demulsification experiments are conducted on both simulated and crude oil emulsions, with the process monitored using laser scanning confocal microscopy. Additionally, adsorption kinetics and small angle X-ray scattering are employed to reveal the inherent structural characteristics of CHPEI demulsifiers. FINDINGS: CHPEI demonstrates over 96.7 % demulsification efficiency in high acid-alkali-salt systems and maintains its performance even after multiple reuse cycles. The simulations and macroscopic experiments collectively elucidate that the effectiveness of a demulsifier is largely dependent on its molecular weight and the balance of hydrophilic and hydrophobic groups. These factors are crucial in providing sufficient interfacial active functional groups while avoiding adsorption sites for other surfactants. Collaborative efforts between DPD simulation and macroscopic measurements deepen the understanding of how demulsifiers can improve oil-water separation efficiency in emulsion treatment.

Multifunctional bacterial cellulose­derived carbon hybrid aerogel for ultrabroad microwave absorption and thermal insulation.

Carbon aerogel has gained intense attention as one of the most promising microwave absorption materials. It can overcome severe electromagnetic pollution, thanks to its 3D macroscopic structure and superb conductive loss capacity. However, there is still a big challenge to endow multifunctionality to carbon aerogel while maintaining its good electromagnetic wave absorption (EWA) so as to adapt wide practical application. Herein, a novel carbon-based aerogel consisting of Cu and TiO2 nanoparticles dispersed on carbon nanofiber framework was derived from carbonized bacterial cellulose (CBC) decorated with its mother bacteria via freeze-drying, in situ growth and carbonization strategies. The synthesized carbon-based CBC/Cu/TiO2 aerogel achieved an excellent EWA performance with a broad effective absorption bandwidth (EAB) of 8.32 GHz. It is attributed to the synergistic loss mechanism from multiple scattering, conductive network loss, interfacial polarization loss and dipolar polarization relaxation. Meanwhile, the obtained aerogel also shows an excellent thermal insulation with a 3-mm-thick sample generating a temperature gradient of over 42 °C at 85 °C and a maximum radar cross-section (RCS) reduction of 23.88 dB m2 owing to the cellular structure and synergistic effects of multi-components. Therefore, this study proposes a feasible design approach for creating lightweight, effective, and multifunctional CBC-based EWA materials, which offer a new platform to develop ultrabroad electromagnetic wave absorber under the guidance of RCS simulation.

Solar evaporation of liquid marbles with Fe3O4/CNT hybrid nanostructures.

HYPOTHESIS: Through the rational design of nanomaterial composites, broadband light harvesting and good thermal insulation can be achieved simultaneously to improve the efficiency of water evaporation. EXPERIMENT: Solar evaporation experiments were carried out on liquid marbles (LMs) coated with Fe3O4 nanoparticles, carbon nanotubes (CNTs) and hybrid nanomaterials (Fe3O4/CNTs) with different mass ratios of 2:1, 1:1 and 1:2. FINDING: The results showed that the mixture of Fe3O4/CNTs enhances the light harvesting ability and solar interfacial evaporation performance. Fe3O4/CNT-LM at the mass ratio of 2:1 case provides the highest evaporation rate of 11.03 µg/s, which is about 1.22 and 1.34 times higher than that of Fe3O4 and CNT, respectively. This high performance is mainly due to the synergistic effect between Fe3O4 nanoparticles and CNTs, as the hybrid nanostructure significantly improves the both photothermal conversion and heat localization capability. Numerical simulation further supports that the composite can concentrate the electromagnetic field and heat at the phase-change interface. This leads to a rapid evaporation of the boundary region. This study provides a novel approach to a three-dimensional interface by assembling nanomaterials on the drop surface to enhance evaporation, which may have far-reaching implications for seawater desalination.

Landscape pattern prediction method based on ANN-CA-Markov coupling model.

The simulation and prediction of landscape patterns can provide a reference for the formulation of ecological space security policies and management and control measures. Therefore, it is necessary to use objective and accurate scientific methods to make accurate simulation predictions. In this study, the quantitative prediction of the Markov model is combined with the advantages of the space-time simulation of the CA model, and the artificial neural network (ANN) module is used for calculation and coupling correction. The Kappa coefficient and the FoM (figure of merit) index are used to test the simulation accuracy. Based on this process, the changes of the landscape pattern in Mudanjiang City at three time points in 2000, 2010 and 2020 were analyzed, and the simulation prediction was made based on this. The experimental results show that the CA-Markov model using the ANN module for coupling correction can be tested for accuracy in the study area, and its Kappa coefficient is 0.834 and the FoM index is 0.001. The model meets the requirements of the landscape pattern for the accuracy of simulation and prediction, and the prediction and analysis of the study area is carried out, and the accurate prediction results are obtained. The results of the study were: Looking at the change in landscape pattern over the 20 years from 2000 to 2020, significant changes occurred in the areas of arable land and artificial surface. The total area of arable land decreased by nearly 130 km2, while the area of artificial surface (i.e., built-up land) increased by about 167 km2. The forest area initially decreased and then increased, with an overall increase of approximately 56 km2, while the water and grassland areas first increased and then decreased. In terms of spatial distribution, the changes in agricultural and forest land are mainly concentrated in the central area where urban development is intensive and in the northern forest area. The results of this study are quite important for policy formulation, according to which it was found that human activities, especially urbanization, have led to a decrease in the area of forested land, and therefore the implementation of the natural forest protection policy can lead to a sustained increase in the area of forested land.

Inhibitory mechanism on tyrosinase activity of flavonoids from flower buds of Sophora japonica L.

The flower buds of Sophora japonica L. (FBSJ) have long been applied as Traditional Chinese Medicine (TCM) and functional food in East Asia. In this study, extracts of FBSJ from 11 different locations were analyzed using the HPLC method to establish their HPLC fingerprints. By determining the IC50 on tyrosinase activity, it was discovered that the extract from Kunming, Yunnan Province exhibited the strongest inhibitory activity. Further analysis, including partial least squares regression coefficient analysis and grey correlation analysis, regarded kaempferol, isorhamnetin, and quercetin as the compounds with significant tyrosinase inhibitory activities. To understand the inhibition mechanism of tyrosinase activity, various analytical techniques such as enzymatic kinetic analysis, fluorescence quenching, circular dichroism (CD), molecular docking, and molecular dynamics simulation were employed. The results revealed that quercetin, isorhamnetin, and kaempferol exhibited higher inhibitory activity and binding energy compared with kojic acid, indicating their potential value as natural tyrosinase inhibitors. This research provides a solid theoretical foundation for studying the application and mechanism of flavonoids against tyrosinase in FBSJ.

Evaluation of the utility of surgical simulation software in medical postgraduate education.

Background: The use of medical simulation software in medical institutions is growing to address teaching challenges. The study aims to assess the effectiveness of the Touch Surgery app, a free medical simulation software, as a supplement to the teaching methodology of unified surgery for medical students. Methods: Twenty-three postgraduate students, divided into three groups based on residency training years, and five senior orthopedic surgeons took part in the study. Each participant completed three modules within the Large External Fixators module using the Touch Surgery app. The results achieved by orthopedic specialists and postgraduates in the test module were recorded separately. The orthopedic specialists' first test module scores were used as a baseline. A Likert survey assessed the usefulness and content accuracy of the app. Statistical analysis included analysis of variance and 2-tailed t-test. Results: The first and second scores achieved by the postgraduates in the three groups were significantly different from the baseline of the orthopedic specialists, but the mean scores of all postgraduate's groups increased with simulator usage for learning and by the third attempt they were at the same level as the orthopedic specialists. However, no significant performance differences were observed between postgraduates with different training years. Postgraduates expressed a positive opinion of the usefulness and content of Touch Surgery in the questionnaire and their intention to continue using it in their future studies. Conclusions: This study shows that the use of Touch Surgery improves postgraduates' performance and ultimately enables them to reach the level of orthopedic specialists in simulated surgery, and received positive ratings for the software's experience and content. Touch Surgery can be a valuable complement to traditional surgical teaching methods, bridging the gap between theoretical learning from textbooks and guided rehearsals of surgical steps and skills.

Efficacité de 6 scénarios de décontamination de bras de fauteuils contaminés volontairement au cyclophosphamide.

Background: The arms of chairs in outpatient oncology clinics are frequently contaminated with cyclophosphamide. Objective: To evaluate the effectiveness of decontamination scenarios. Methods: This was a descriptive simulation-type study of 6 decontamination scenarios of a silicone fabric surface contaminated with 10 µg of cyclophosphamide. The decontamination products tested (quaternary ammonium, 0.5% hydrogen peroxide, 0.005% detergent, and sodium hypochlorite 0.5%) were applied with microfibre wipes. Residual contamination was measured using an ultra-performance liquid chromatography-tandem mass spectrometry system with identical cyclophosphamide detection and quantification limits (0.0006 ng/cm2). Results: Among the 59 samples, 3 blanks were negative, 5 allowed measurement of the recovery rate (93.7% [standard deviation 4.6%]), and 51 were experimental. The average efficiency of the agents was greater than or equal to 99.79%. Regardless of the agent used, effectiveness was 99.30% (SD 1.20%) after 1 cleanse (n = 18), 99.90% (SD 0.15%) after 2 cleanses (n = 18), and 99.95% (SD 0.06%) after 3 cleanses (n = 15). Conclusion: The 6 decontamination scenarios were effective. Repeated cleaning marginally increased the effectiveness of decontamination.

Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications.

X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from ß-cyclo-dextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0, which is available to download from https://12idb.xray.aps.anl.gov/solx.html.

Ursolic acid interaction with transcription factors BRAF, V600E, and V600K: a computational approach towards new potential melanoma treatments.

CONTEXT: Melanoma is one of the cancers with the highest mortality rate for its ability to metastasize. Several targets have undergone investigation for the development of drugs against this pathology. One of the main targets is the kinase BRAF (RAF, rapidly accelerated fibrosarcoma). The most common mutation in melanoma is BRAFV600E and has been reported in 50-90% of patients with melanoma. Due to the relevance of the BRAFV600E mutation, inhibitors to this kinase have been developed, vemurafenib-OMe and dabrafenib. Ursolic acid (UA) is a pentacyclic triterpene with a privileged structure, the pentacycle scaffold, which allows to have a broad variety of biological activity; the most studied is its anticancer capacity. In this work, we reported the interaction profile of vemurafenib-OMe, dabrafenib, and UA, to define whether UA has binding capacity to BRAFWT, BRAFV600E, and BRAFV600K. Homology modeling of BRAFWT, V600E, and V600K; molecular docking; and molecular dynamics simulations were carried out and interactions and residues relevant to the binding of the inhibitors were obtained. We found that UA, like the inhibitors, presents hydrogen bond interactions, and hydrophobic interactions of van der Waals, and π-stacking with I463, Q530, C532, and F583. The ΔG of ursolic acid in complex with BRAFV600K (- 63.31 kcal/mol) is comparable to the ΔG of the selective inhibitor dabrafenib (- 63.32 kcal/mol) in complex to BRAFV600K and presents a ΔG like vemurafenib-OMe with BRAFWT and V600E. With this information, ursolic acid could be considered as a lead compound for design cycles and to optimize the binding profile and the selectivity towards mutations for the development of new selective inhibitors for BRAFV600E and V600K to new potential melanoma treatments. METHODS: The homology modeling calculations were executed on the public servers I-TASSER and ROBETTA, followed by molecular docking calculations using AutoGrid 4.2.6, AutoDockGPU 1.5.3, and AutoDockTools 1.5.6. Molecular dynamics and metadynamics simulations were performed in the Desmond module of the academic version of the Schrödinger-Maestro 2020-4 program, utilizing the OPLS-2005 force field. Ligand-protein interactions were evaluated using Schrödinger-Maestro program, LigPlot + , and PLIP (protein-ligand interaction profiler). Finally, all of the protein figures presented in this article were made in the PyMOL program.

Student perspectives of simulated learning to improve their dysphagia management.

BACKGROUND:  The use of simulation to enhance knowledge translation and bridge the theoretical-clinical gap to enhance clinical training and competency in health professions has received mixed reviews in the literature. OBJECTIVES:  This research examined student perspectives of a simulation laboratory in speech therapy to improve students' clinical competency when working with adults with communication and dysphagia impairments. METHOD:  An exploratory descriptive pilot study was conducted in 2022 with 16 third-year speech-language therapy students. This mixed-methods study involved students completing purposefully developed pre-and post-surveys to explore their experiences with simulated teaching and learning and their perceptions of confidence. Data were analysed using an independent t-test. Following the surveys, the students participated in a focus group discussion about their simulation experience, and data were analysed using thematic analysis. RESULTS:  Student ratings of clinical skills improved from pre to post-simulation significantly overall and across six out of the eight items. The focus group revealed insights into students' experiences, highlighting increased confidence, the benefits of making mistakes in a safe environment and improved preparedness to work with dysphagia in patients. CONCLUSION:  While simulation serves as a valuable tool in enhancing clinical skills and building confidence, it must be used as an adjunct to real-life exposure and not as a replacement.Contribution: The integration of both simulated and real-life experiences is essential to provide a comprehensive and practical learning environment for students.

A cooperative learning intervention for improving a simulation-based paediatric nursing course: A quasi-experimental study.

AIM: This study aimed to examine if a cooperative intervention improved outcomes for a simulation-based paediatric nursing course. BACKGROUND: Fostering cooperative learning can enhance student engagement and improve learning. Simulation-based courses provide nursing students an opportunity to practice and hone nursing skills when hands-on experiences are limited. Providing instruction in cooperative learning could improve course outcomes. DESIGN: A quasi-experimental study with pre-test/post-test assessments. METHODS: Third-year nursing students enrolled in an 18-week paediatric simulation-based nursing course were purposively recruited (N = 110). One class (n = 55) received a researcher-developed cooperative learning program, which encouraged student support during class activities and simulations. The second class (control) received usual class instruction and simulations. The efficacy of the intervention was assessed by comparing mean scores at class enrolment (pre-test) and completion (post-test) for self-perceived problem-solving attitude, cooperative learning experience and knowledge of paediatric nursing. Paired t-tests compared pre-test with post-test scores for the two groups. ANCOVA examined differences in mean scores between groups. Correlations between differences in mean pre-test and post-test subscale scores for problem-solving attitude and cooperative learning experience were also examined. RESULTS: There was no significant difference in age or gender between groups. Mean post-test scores on the final exam were significantly higher for students who received the intervention (85.26, 95 % CI 84.19, 86.33) compared with controls (83.61, 95 % CI 82.52, 84.69; F = 4.63, p = 0.034). There were no significant differences in total scores for problem-solving attitude or cooperative learning experience or between groups. For the intervention group, two problem solving subscales were correlated with two cooperative learning subscales: problem solving confidence with learning motivation, respectively (r = 0.302, p = 0.025) and personal control with classroom learning, respectively (r = 0.389, p = 0.003). For the control group, approach-avoidance problem solving was negatively correlated with cooperative learning efficacy (r = -0.343, p = 0.01). CONCLUSIONS: Compared with the control group, nursing students who received the cooperative learning intervention had higher scores for knowledge of paediatric nursing, as well as learning motivation and attitude and problem-solving confidence, suggesting that the researcher-designed intervention facilitated simulation-based learning as well as confidence in problem-solving. Nurse educators could easily integrate the intervention into simulation-based paediatric nursing courses to enhance students' problem-solving abilities.

The assumed motor capabilities of a partner influence motor imagery in a joint serial disc transfer task.

Motor imagery (MI) of one's own movements is thought to involve the sub-threshold activation of one's own motor codes. Movement coordination during joint action is thought to occur because co-actors integrate a simulation of their own actions with the simulated actions of the partner. The present experiments gained insight into MI of joint action by investigating if and how the assumed motor capabilitiesof the imaginary partner affected MI. Participants performed a serial disc transfer task alone and then imagined performing the same task alone and with an imagined partner. In the individual tasks, participants transferred all four discs. In the joint task, participants imagined themselves transferring the first 2 discs and a partner transferring the last 2 discs. The description of the imagined partner (high/low performer) was manipulated across blocks to determine if participants adapted their MI of the joint task based on the partner's characteristics. Results revealed that imagined movement times (MTs) were shorter when the description of the imagined partner was a 'high' performer compared to a 'low' performer. Interestingly, participants not only adjusted the partner's portion of the task, but they also adjusted their own portion of the task - imagined MTs of the first disc transfers were shorter when imagining performing the task with a high performer than with a low performer. These findings suggest that MI is based on the simulation of one's own response code, and that the adaptation of MI to their partner's movements influences the MI of one's own movements.

Side-chain-induced changes in aminated chitosan: Insights from molecular dynamics simulations.

Chitosan is a functional polymer with diverse applications in biomedicine, agriculture, water treatment, and beyond. Via derivatization of pristine chitosan, its functionality can be tailored to desired applications, e.g. immobilization of biomolecules. Here, we performed molecular dynamics simulations of three aminated chitosan polymers, where one, two, and three long-distanced side chains have been incorporated. These polymers have been previously synthesized and their properties were investigated experimentally, however, the observed dependencies could not be fully explained on the molecular level. Here, we develop a computational protocol for the simulation of functionalized chitosan polymers and perform advanced analysis of their conformational states, intramolecular interactions, and water binding. We demonstrate that intra- and intermolecular forces, especially hydrogen bonds induced by polymer side chain modifications, modulate dihedral angle conformational states of the polymer backbone and interactions with water. We explain the role of the chemical composition of the functionalized chitosans in their tendency to collapse and reveal the key role of the protonation of the amino group near the polymer backbone on the reduction of polymer collapse. We demonstrate that specific binding of water molecules, especially the intermediate water, is more pronounced in the polymer exhibiting such an amino group.

Educational outcomes of simulation-based training in regional anaesthesia: a scoping review.

BACKGROUND: Structured training in regional anaesthesia includes pretraining on simulation-based educational platforms to establish a safe and controlled learning environment before learners are provided clinical exposure in an apprenticeship model. This scoping review was designed to appraise the educational outcomes of current simulation-based educational modalities in regional anaesthesia. METHODS: This review conformed to PRISMA-ScR guidelines. Relevant articles were searched in PubMed, Scopus, Google Scholar, Web of Science, and EMBASE with no date restrictions, until November 2023. Studies included randomised controlled trials, pre-post intervention, time series, case control, case series, and longitudinal studies, with no restrictions to settings, language or ethnic groups. The Kirkpatrick framework was applied for extraction of educational outcomes. RESULTS: We included 28 studies, ranging from 2009 to 2023, of which 46.4% were randomised controlled trials. The majority of the target population was identified as trainees or residents (46.4%). Higher order educational outcomes that appraised translation to real clinical contexts (Kirkpatrick 3 and above) were reported in 12 studies (42.9%). Two studies demonstrated translational patient outcomes (Level 4) with reduced incidence of paraesthesia and clinical complications. The majority of studies appraised Level 3 outcomes of performance improvements in either laboratory simulation contexts (42.9%) or demonstration of clinical performance improvements in regional anaesthesia (39.3%). CONCLUSIONS: There was significant heterogeneity in the types of simulation modalities used, teaching interventions applied, study methodologies, assessment tools, and outcome measures studied. When improvisations were made to regional anaesthesia simulation platforms (hybrid simulation), there were sustained educational improvements beyond 6 months. Newer technology-enhanced innovations such as virtual, augmented, and mixed reality simulations are evolving, with early reports of educational effectiveness.