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Search Results (18,631)

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21 pages, 1828 KiB  
Article
MD Simulation Reveals a Trimerization-Enhanced Interaction of CD137L with CD137
by Hefeng Wang, Jianhua Wu, Ying Fang and Quhuan Li
Int. J. Mol. Sci. 2025, 26(5), 1903; https://doi.org/10.3390/ijms26051903 (registering DOI) - 22 Feb 2025
Viewed by 1
Abstract
CD137 is a prominent costimulatory molecule of the tumor necrosis factor (TNF) receptor superfamily that activates T cells through a complex bidirectional signaling process involving CD137L. The clinical value of immunotherapies underscores the potential of CD137L/CD137 as an effective target for boosting antitumor [...] Read more.
CD137 is a prominent costimulatory molecule of the tumor necrosis factor (TNF) receptor superfamily that activates T cells through a complex bidirectional signaling process involving CD137L. The clinical value of immunotherapies underscores the potential of CD137L/CD137 as an effective target for boosting antitumor immune responses; however, the intricate mechanisms governing these interactions have not been fully elucidated. Herein, we constructed various oligomeric states of CD137L (monomeric, dimeric, and trimeric CD137L) and explored their interactions with CD137 using molecular dynamics simulations. Our findings revealed that trimeric CD137L exhibits higher thermal stability but reduced binding affinity for CD137 compared with the dimer form, with the A’B’ loop of CD137L playing a critical role in both structural stability and promoting CD137 interactions. Notably, the formation of hexameric structures enhanced the binding affinity and stability. This study provides valuable insights into the CD137L/CD137 bidirectional signaling mechanisms, which may inform the design of next-generation CD137 agonists. Ultimately, these advancements may improve cancer immunotherapy strategies, aiming to enhance therapeutic outcomes for patients through more effective and targeted therapies. Full article
(This article belongs to the Special Issue Structure, Function and Dynamics in Proteins: 2nd Edition)
11 pages, 1054 KiB  
Article
Plate Tectonics and Metamorphism: Teaching Complex Systems Using Videos and Animations
by Siloa Willis and Robert J. Stern
Geosciences 2025, 15(3), 79; https://doi.org/10.3390/geosciences15030079 (registering DOI) - 22 Feb 2025
Viewed by 36
Abstract
Metamorphism is a complex geologic process that is often poorly covered in introductory geology courses. This study explores the effectiveness of a video-based instructional intervention in improving student understanding of metamorphism and its relationship to plate tectonics. The intervention includes an innovative assessment [...] Read more.
Metamorphism is a complex geologic process that is often poorly covered in introductory geology courses. This study explores the effectiveness of a video-based instructional intervention in improving student understanding of metamorphism and its relationship to plate tectonics. The intervention includes an innovative assessment procedure featuring embedded QR codes, allowing participants to complete pre- and post-tests seamlessly. Data were collected from 75 participants, with results showing modest to major improvements in conceptual understanding, particularly about geothermal gradients. However, minimal improvement was observed in questions requiring deeper knowledge of specific tectonic settings. A qualitative analysis of written responses revealed limited changes in participants’ use of key terms before and after the video intervention. These findings suggest that while video-based instruction can reinforce core concepts, greater attention is needed to address cognitive load and support learning of more challenging topics. This study underscores the importance of integrating accessible, dynamic teaching tools and refining instructional design to better engage students with metamorphic processes, which are essential to understanding Earth’s dynamic systems. Full article
(This article belongs to the Collection Education in Geosciences)
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<p>Summary of participant answers to the multiple-choice questions, showing the percentage of correct responses for each question before (blue columns) and after (yellow columns) viewing the video.</p>
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<p>Top 25 most frequently used words in response to question 5.2, before (<b>a</b>) and after (<b>b</b>) watching the video intervention.</p>
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24 pages, 2647 KiB  
Review
Nay to Prey: Challenging the View of Horses as a “Prey” Species
by Netzin G. Steklis, Mateo Peñaherrera-Aguirre and Horst Dieter Steklis
Animals 2025, 15(5), 641; https://doi.org/10.3390/ani15050641 (registering DOI) - 22 Feb 2025
Viewed by 90
Abstract
This paper challenges the prevalent characterization of domesticated horses as prey species that inherently view humans as predators. Drawing on evolutionary, ethological, and cognitive evidence, we propose the “mutualistic coevolution hypothesis”, which posits that horses and humans have evolved a partnership marked by [...] Read more.
This paper challenges the prevalent characterization of domesticated horses as prey species that inherently view humans as predators. Drawing on evolutionary, ethological, and cognitive evidence, we propose the “mutualistic coevolution hypothesis”, which posits that horses and humans have evolved a partnership marked by cooperation rather than fear. We critically assess the “prey hypothesis”, emphasizing a predator–prey model, which dominates equine training and the literature, and we argue that it inadequately explains horses’ morphology, behaviors, and cognitive capacities. Comparative studies on horses’ socio-cognitive skills suggest that domestication has fostered emotional, behavioral, and cognitive adaptations supporting a human–horse bond. This review examines evidence from archaeological findings and experimental research on horses’ responsiveness to human gestures, emotions, and social cues, underscoring their complex cognition and capacity for collaboration. Furthermore, morphological and behavioral analyses reveal inconsistencies in using orbital orientation or predation-related traits as evidence for categorizing horses as prey species. By emphasizing the coevolutionary dynamics underlying human–horse interactions, we advocate for replacing traditional training models centered on fear and submission with approaches that leverage horses’ mutualistic and social nature. This perspective offers insights for enhancing horse welfare and improving human–equine relationships. Full article
(This article belongs to the Special Issue Second Edition: Research on the Human–Companion Animal Relationship)
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<p>Ancestral character reconstruction of orbit convergence in a sample of non-human primates.</p>
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<p>Ancestral character reconstruction of orbit frontation in a sample of non-human primates.</p>
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17 pages, 5540 KiB  
Article
Research on Precise Temperature Monitoring and Thermal Management Optimization of Automobile Engines Based on High-Precision Thin-Film Thermocouple Technology
by Guangyuan Zhao, Xin Li and Zhihui Liu
Micromachines 2025, 16(3), 249; https://doi.org/10.3390/mi16030249 (registering DOI) - 22 Feb 2025
Viewed by 34
Abstract
Thin-film thermocouple is widely used in temperature measurement because of its high temperature measurement accuracy and small size. In order to calibrate the temperature accurately with thin-film thermocouple, NiCr/NiSi thin-film thermocouple was prepared by magnetron sputtering according to the Seebeck effect. Through static [...] Read more.
Thin-film thermocouple is widely used in temperature measurement because of its high temperature measurement accuracy and small size. In order to calibrate the temperature accurately with thin-film thermocouple, NiCr/NiSi thin-film thermocouple was prepared by magnetron sputtering according to the Seebeck effect. Through static calibration experiments, the Seebeck coefficient of K-wire thermocouple was found to be 39.23 μV/°C, while that of the NiCr/NiSi thin-film thermocouple was 38.89 μV/°C. Further experiments showed a Seebeck coefficient of 39.092 μV/°C for the NiCr/NiSi thin-film thermocouple, which verifies that the prepared thin-film thermocouple has good consistency and repeatability. Through the temperature measurement experiment of automobile engines, the highest stable working temperature of the engine is 107.9 °C, which further verifies that the prepared NiCr/NiSi thin-film thermocouple can have a sensitive dynamic response to temperature and high temperature measurement accuracy. Finally, the causes of experimental errors, the application prospect and existing problems of thin-film thermocouples are analyzed. Full article
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<p>Schematic diagram of thermocouple working principle, structure diagram, and mask size diagram of NiCr/NiSi thin-film thermocouple.</p>
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<p>SEM observation of NiCr (<b>left</b>) and NiSi (<b>right</b>).</p>
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<p>AFM observation of NiCr (<b>left</b>) and NiSi (<b>right</b>).</p>
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<p>Test results of voltage (<b>left</b>) and current (<b>right</b>).</p>
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<p>Schematic diagram of static calibration experiment of NiCr/NiSi thin-film thermocouple and K-wire thermocouple.</p>
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<p>Temperature distribution curve and thermocouple output voltage.</p>
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<p>Fitting curves of K-type wire thermocouple and NiCr/NiSi thin-film thermocouple.</p>
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<p>Temperature–voltage output curve.</p>
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<p>Fitting curve of NiCr/Nisi thin-film thermocouple.</p>
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<p>Schematic diagram of temperature measurement experiment of NiCr/NISI thin-film thermocouple and K-wire thermocouple.</p>
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<p>Temperature–time diagram of K-wire thermocouple of temperature measurement experiment.</p>
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<p>Temperature–time diagram of NiCr/NiSi thin-film thermocouple of temperature measurement experiment.</p>
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22 pages, 8243 KiB  
Article
A Study on Improved Langley Plot Calibration Methods Using Noise Reduction for Field Solar Spectral Irradiance (SSI) Observation Instruments
by Guanrui Li, Aiming Zhou, Yu Huang, Xiaohu Yang and Zhanfeng Li
Remote Sens. 2025, 17(5), 754; https://doi.org/10.3390/rs17050754 (registering DOI) - 22 Feb 2025
Viewed by 169
Abstract
Accurate spectral and radiometric calibration is critical for precise Solar Spectral Irradiance (SSI) and Aerosol Optical Depth (AOD) retrievals in ground-based observations. This study introduces a pixel-based real-time noise deduction method and evaluates its performance using laser sources, Fraunhofer dark lines, and an [...] Read more.
Accurate spectral and radiometric calibration is critical for precise Solar Spectral Irradiance (SSI) and Aerosol Optical Depth (AOD) retrievals in ground-based observations. This study introduces a pixel-based real-time noise deduction method and evaluates its performance using laser sources, Fraunhofer dark lines, and an improved Langley plot calibration. The proposed approach addresses challenges in long-term field SSI monitoring, including spectral noise variation and frequent calibration requirements for wavelength and responsivity corrections. The pixel-based noise deduction method effectively suppresses spectral dark noise to 0 ± 0.890, outperforming temperature-based corrections by 0.6%. Wavelength accuracy tests with laser sources and Fraunhofer dark lines demonstrate high consistency, with δλ < 0.3 nm, while spectral calibration uncertainty is assessed at 0.195 nm to 0.299 nm. The improved Langley plot achieves spectral responsivity differing by only 0.80% from the standard Langley plot and enhances AOD correlation with CE318 by 0.9–2.7% (RMSE: 0.002–0.003), significantly improving AOD observation accuracy. This work advances the development of field SSI hyperspectral observation and calibration, improving the accuracy of SSI and AOD measurements and contributing to the study of environmental changes and climate dynamics. Full article
(This article belongs to the Section Atmospheric Remote Sensing)
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<p>On-site images of GSSIM at Changchun and Lijiang. (<b>a</b>) Changchun; (<b>b</b>) Lijiang.</p>
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<p>Schematic Diagram of the Normalized Spectral Response Function.</p>
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<p>Flowchart of Spectral and Radiometric Calibration for SSI.</p>
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<p>(<b>a</b>) Nonlinear relationship between the internal temperature of the instrument and the dark noise of the 500th pixel; (<b>b</b>) Correlation scatter plot of dark noise between dark pixels and other pixels (&gt;300 nm).</p>
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<p>2-D Distribution of Spectral Dark Noise in the Spectrometer (x: 1-D Temporal Dimension, y: 1-D Spectral Dimension). (<b>a</b>) Untreated; (<b>b</b>) Using temperature as the independent variable; (<b>c</b>) Using the dark pixel DN value as the independent variable.</p>
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<p>(<b>a</b>) Daily standard deviation of dark noise across all pixels after applying the two noise reduction methods; (<b>b</b>) Probability distribution histograms of dark noise for the 500th pixel after applying the two noise reduction methods.</p>
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<p>Spectral Response Function for an Incident Wavelength of 400 nm. (<b>a</b>) First Measurement; (<b>b</b>) Second Measurement; (<b>c</b>) Third Measurement; (<b>d</b>) Fourth Measurement; (<b>e</b>) Fifth Measurement.</p>
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<p>Spectral Response Function for an Incident Wavelength of 700 nm. (<b>a</b>) First Measurement; (<b>b</b>) Second Measurement; (<b>c</b>) Third Measurement; (<b>d</b>) Fourth Measurement; (<b>e</b>) Fifth Measurement.</p>
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<p>Radiometric Testing and Calibration Results Within the Spectral Range of the Instrument. (<b>a</b>) Measurement Repeatability; (<b>b</b>) Signal-to-Noise Ratio (SNR).</p>
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<p>GSSIM SSI DN Values in Lijiang (March). (<b>a</b>) 550 nm; (<b>b</b>) 936 nm; (<b>c</b>) Day 2 DN Variation Across the Full Spectral Range During Daytime.</p>
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<p>(<b>a</b>) Langley plot relationships for the five calibration days; (<b>b</b>) Interpolation-corrected spectral responsivity of GSSIM.</p>
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<p>Langley plot-averaged solar spectrum for day 5 (AM = 1.5). (<b>a</b>) Solar spectrum with Fraunhofer lines in the 400–600 nm band; (<b>b</b>) Solar spectrum with Fraunhofer dark lines in the 650–850 nm band.</p>
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<p>Atmospherically broadened Fraunhofer dark lines conforming to Lorentzian line shapes. (<b>a</b>) Fe e-line; (<b>b</b>) Fe E<sub>2</sub>-line.</p>
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<p>Comparison of AOD retrieved by GSSIM using two Langley plot calibration methods with CE318 retrievals. (<b>a</b>) Averaged Langley plot method; (<b>b</b>) Integrated Langley plot method.</p>
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<p>Absolute Deviations Between AOD Retrieved by Two Langley Plot Calibration Methods and CE318 Observations.</p>
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<p>Linear Correlation Between AOD Retrieved by the Averaged Langley Plot Method and AOD Measured by the Standard Instrument.</p>
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<p>Linear Correlation Between AOD Retrieved by the Integrated Langley Plot Method and AOD Measured by the Standard Instrument.</p>
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20 pages, 9566 KiB  
Article
Investigation of Trajectory Tracking Control in Hip Joints of Lower-Limb Exoskeletons Using SSA-Fuzzy PID Optimization
by Wei Li, Xiaojie Wei, Dawen Sun, Siyu Zong and Zhengwei Yue
Sensors 2025, 25(5), 1335; https://doi.org/10.3390/s25051335 (registering DOI) - 22 Feb 2025
Viewed by 176
Abstract
The application of lower-limb exoskeleton robots in rehabilitation is becoming more prevalent, where the precision of control and the speed of response are essential for effective movement tracking. This study tackles the challenge of optimizing both control accuracy and response speed in trajectory [...] Read more.
The application of lower-limb exoskeleton robots in rehabilitation is becoming more prevalent, where the precision of control and the speed of response are essential for effective movement tracking. This study tackles the challenge of optimizing both control accuracy and response speed in trajectory tracking for lower-limb exoskeleton hip robots. We introduce an optimization strategy that integrates the Sparrow Search Algorithm (SSA) with fuzzy Proportional-Integral-Derivative (PID) control. This approach addresses the inefficiencies and time-consuming process of manual parameter tuning, thereby improving trajectory tracking performance. First, recognizing the complexity of hip joint motion, which involves multiple degrees of freedom and intricate dynamics, we employed the Lagrangian method. This method is particularly effective for handling nonlinear systems and simplifying the modeling process, allowing for the development of a dynamic model for the hip joint. The SSA is subsequently utilized for the online self-tuning optimization of both the proportional and quantization factors within the fuzzy PID controller. Simulation experiments confirm the efficacy of this strategy in tracking hip joint trajectories during flat walking and standing hip flexion rehabilitation exercises. Experimental results from diverse test populations demonstrate that SSA-fuzzy PID control improves response times by 27.8% (for flat walking) and 30% (for standing hip flexion) when compared to traditional PID control, and by 6% and 2%, respectively, relative to fuzzy PID control. Regarding tracking accuracy, the SSA-fuzzy PID approach increases accuracy by 81.4% (for flat walking) and 80% (for standing hip flexion) when compared to PID control, and by 57.5% and 56.8% relative to fuzzy PID control. The proposed strategy significantly improves both control accuracy and response speed, offering substantial theoretical support for rehabilitation training in individuals with lower-limb impairments. Moreover, in comparison to existing methods, this approach uniquely tackles the challenges of parameter tuning and optimization, presenting a more efficient solution for trajectory tracking in exoskeleton systems. Full article
(This article belongs to the Section Biomedical Sensors)
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<p>Dynamic model of the hip joint.</p>
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<p>Structure of the PID control system.</p>
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<p>Principle of the fuzzy PID controller structure.</p>
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<p>Membership function of input and output variables.</p>
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<p>Fuzzy surfaces of Δk<sub>p</sub>, Δk<sub>i</sub>, and Δk<sub>d</sub>.</p>
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<p>Flowchart of SSA-fuzzy PID parameter optimization.</p>
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<p>Iteration plot of SSA algorithm adaptation degree.</p>
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<p>Parameter variations in the optimized SSA algorithm system. (<b>a</b>) Change in Ke and Kec parameters; (<b>b</b>) change in Ckp, Cki and Ckd parameters.</p>
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<p>Simulation models. (<b>a</b>) Proportional-Integral-Derivative (PID) controller; (<b>b</b>) fuzzy PID controller.</p>
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<p>Simulation model of the Sparrow Search Algorithm (SSA)-based fuzzy PID controller.</p>
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<p>Comparison of hip joint motion trajectory tracking curves during human-level walking using three control methods.</p>
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<p>Comparison of tracking errors in hip joint motion trajectory during human-level walking using three control methods.</p>
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<p>Comparison of trajectory tracking curves for standing hip flexion motion using three control methods.</p>
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<p>Comparison of tracking errors in standing hip flexion trajectory using three control methods.</p>
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<p>Experimental platform for the lower-limb exoskeleton hip robot. (<b>a</b>) Experimental platform; (<b>b</b>) lower-limb exoskeleton hip robot.</p>
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<p>Motion data acquisition process for Testers A, B, and C wearing the lower-limb exoskeleton device. (<b>a</b>) Acquisition of motion data for Testers A, B, and C while walking on level ground; (<b>b</b>) collection of standing hip flexion movement data for Testers A, B, and C.</p>
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<p>Comparison of hip joint trajectories and tracking errors during level walking for Testers A, B, and C under the three control methods. (<b>a</b>) Comparison of hip joint trajectory tracking curves during level walking for Tester A; (<b>b</b>) comparison of hip joint trajectory tracking errors during level walking for Tester A; (<b>c</b>) comparison of hip joint trajectory tracking curves during level walking for Tester B; (<b>d</b>) comparison of hip joint trajectory tracking errors during level walking for Tester B; (<b>e</b>) comparison of hip joint trajectory tracking curves during level walking for Tester C; (<b>f</b>) comparison of hip joint trajectory tracking errors during level walking for Tester C.</p>
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<p>Comparison of the trajectories and tracking errors of standing hip flexion movements for Testers A, B, and C under the three control methods. (<b>a</b>) Comparison of trajectory tracking curves for Tester A’s standing hip flexion movement; (<b>b</b>) comparison of tracking errors for Tester A’s standing hip flexion trajectory; (<b>c</b>) comparison of trajectory tracking curves for Tester B’s standing hip flexion movement; (<b>d</b>) comparison of tracking errors for Tester B’s standing hip flexion trajectory; (<b>e</b>) comparison of trajectory tracking curves for Tester C’s standing hip flexion movement; (<b>f</b>) comparison of tracking errors for Tester C’s standing hip flexion trajectory.</p>
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<p>Comparison of the trajectories and tracking errors of standing hip flexion movements for Testers A, B, and C under the three control methods. (<b>a</b>) Comparison of trajectory tracking curves for Tester A’s standing hip flexion movement; (<b>b</b>) comparison of tracking errors for Tester A’s standing hip flexion trajectory; (<b>c</b>) comparison of trajectory tracking curves for Tester B’s standing hip flexion movement; (<b>d</b>) comparison of tracking errors for Tester B’s standing hip flexion trajectory; (<b>e</b>) comparison of trajectory tracking curves for Tester C’s standing hip flexion movement; (<b>f</b>) comparison of tracking errors for Tester C’s standing hip flexion trajectory.</p>
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6 pages, 455 KiB  
Proceeding Paper
Disaster Response System Dynamic Assessment Model Based on Questionnaire Investigation: A Case Study of Nuclear Accident Preparedness Education
by Ching-Yi Wu and Yi-Lung Yeh
Eng. Proc. 2025, 89(1), 6; https://doi.org/10.3390/engproc2025089006 (registering DOI) - 21 Feb 2025
Viewed by 40
Abstract
Based on the results of the nuclear accident response education questionnaire, we use system dynamics to develop a nuclear accident response education effectiveness evaluation model. A questionnaire survey was conducted for the pre- and post-tests of the course to understand course effectiveness and [...] Read more.
Based on the results of the nuclear accident response education questionnaire, we use system dynamics to develop a nuclear accident response education effectiveness evaluation model. A questionnaire survey was conducted for the pre- and post-tests of the course to understand course effectiveness and explore the interactive relationship between factors. The system dynamics is used to develop a nuclear accident response education effectiveness evaluation model. Age and education are significantly related to education and training experience (number of times), and the age, occupation, and education level are significantly related to individuals’ experience (number of times) of participating in a nuclear accident evacuation exercise. In the workshop courses, the public’s awareness of self-protection against nuclear accidents was significantly improved. Experience in educational training was significantly related to evacuation exercises. Individuals’ age and experience of participating in education and training can be used to predict their willingness to participate in evacuation exercises. Using systems thinking and analysis, an evaluation model for nuclear incident response education effectiveness is constructed as a reference for evaluating effectiveness. The designed education and training courses can increase public participation in nuclear accident response education and strengthen the cognitive benefits of response protection. Full article
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<p>Model for effectiveness assessment of nuclear safety education using systems thinking.</p>
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25 pages, 5587 KiB  
Article
Enhanced Dynamic Control for Flux-Switching Permanent Magnet Machines Using Integrated Model Predictive Current Control and Sliding Mode Control
by Mohammadreza Mamashli and Mohsin Jamil
Energies 2025, 18(5), 1061; https://doi.org/10.3390/en18051061 - 21 Feb 2025
Viewed by 93
Abstract
Enhancing the dynamic response of Flux-Switching Permanent Magnet Synchronous Machines (FSPMSMs) is crucial for high-performance applications such as electric vehicles, renewable energy systems, and industrial automation. Conventional Proportional Integral (PI) controllers within model predictive current control (MPCC) frameworks often struggle to meet the [...] Read more.
Enhancing the dynamic response of Flux-Switching Permanent Magnet Synchronous Machines (FSPMSMs) is crucial for high-performance applications such as electric vehicles, renewable energy systems, and industrial automation. Conventional Proportional Integral (PI) controllers within model predictive current control (MPCC) frameworks often struggle to meet the demands of rapid transient response and precise speed tracking, particularly under dynamic operating conditions. To address these challenges, this paper presents a hybrid control strategy that integrates Sliding Mode Control (SMC) into the speed loop of MPCC, aiming to significantly improve the dynamic response and control robustness of FSPMSMs. The feasibility and effectiveness of the proposed approach are validated through high-fidelity real-time simulations using OPAL-RT Technologies’ OP5707XG simulator. Two control schemes are compared: MPCC with a PI controller in the speed loop (MPCC-PI) and MPCC with SMC in the speed loop (MPCC-SMC). Testing was conducted under various operating scenarios, including starting tests, load variations, speed ramping, and speed reversals. The results demonstrate that the MPCC-SMC strategy achieves superior dynamic performance, faster settling times, smoother transitions, and enhanced steady-state precision compared to the MPCC-PI scheme. The comparative results confirm that the MPCC-SMC method outperforms conventional MPCC strategies, making it a compelling solution for advanced motor drive applications requiring enhanced dynamic control. Full article
(This article belongs to the Section F3: Power Electronics)
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<p>Model of two-level voltage source inverter. (<b>a</b>) (VSI) circuit; (<b>b</b>) switching state.</p>
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<p>Prediction algorithm.</p>
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<p>MPCC with PI in speed loop.</p>
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<p>Sliding Mode Control.</p>
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<p>Speed response under load change.</p>
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<p>Speed change. (<b>a</b>) Speed increase. (<b>b</b>) Speed reversal.</p>
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<p>The OPAL-RT simulator.</p>
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<p>Steady-state performance of the motor at rated speed and load for (<b>a</b>) MPCC-PI and (<b>b</b>) MPCC-SMC methods.</p>
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<p>FFT analysis of the phase current for (<b>a</b>) MPCC-PI and (<b>b</b>) MPCC-SMC methods.</p>
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<p>Speed, torque, and current response during starting testing. (<b>a</b>). Scheme 1. (<b>b</b>) Scheme 2.</p>
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<p>Speed, torque, and current response under loading and unloading conditions. (<b>a</b>) Scheme 1. (<b>b</b>) Scheme 2.</p>
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<p>Stability analysis of speed, torque, and current during speed change. (<b>a</b>) Scheme 1. (<b>b</b>) Scheme 2.</p>
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<p>Speed, torque, and current oscillations during speed reversal. (<b>a</b>) Scheme 1. (<b>b</b>) Scheme 2.</p>
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<p>Speed, torque, and current oscillations during speed c. (<b>a</b>) Scheme 1. (<b>b</b>) Scheme 2.</p>
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<p>Impact of parameter mismatches on Total Harmonic Distortion (THD) and torque ripple for MPCC-PI and MPCC-SMC methods: (<b>a</b>) resistance mismatch, (<b>b</b>) PM flux linkage mismatch, and (<b>c</b>) inductance mismatch.</p>
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16 pages, 827 KiB  
Article
Coupled Dynamics Modeling and Validation of Maglev Vehicle and Bridge Systems
by Fei Zhou and Xiaolong Li
Actuators 2025, 14(3), 107; https://doi.org/10.3390/act14030107 - 21 Feb 2025
Viewed by 62
Abstract
To address the vehicle-bridge coupling vibration issue of the Qingyuan Maglev Tourist Line, it is necessary to establish a maglev vehicle–bridge coupling dynamics simulation model that reflects the actual line conditions. Based on the vehicle and bridge structural parameters of the Qingyuan Maglev [...] Read more.
To address the vehicle-bridge coupling vibration issue of the Qingyuan Maglev Tourist Line, it is necessary to establish a maglev vehicle–bridge coupling dynamics simulation model that reflects the actual line conditions. Based on the vehicle and bridge structural parameters of the Qingyuan Maglev Tourist Line, this paper utilizes multi-body dynamics simulation software to create a medium–low-speed maglev vehicle dynamics model, and employs finite element software to construct a bridge model. Using the modal reduction method, the bridge finite element model is imported into the vehicle dynamics model through a rigid–flex coupling interface, establishing a medium–low-speed maglev vehicle suspension system–bridge coupling dynamics model. The accuracy of the established coupling simulation model was verified by comparing the simulation data from the coupling model with the dynamic response measured data from the Qingyuan Maglev Tourist Line. Finally, the impact of different control parameters on the vehicle–bridge coupling system was calculated, and the results indicate that selecting appropriate suspension control parameters can reduce the coupling vibration response between the maglev vehicle and the bridge. The main work of this paper is closely related to engineering, modeling based on the actual maglev line’s vehicle and bridge parameters, and validating the model through the dynamic test results of the line, laying the foundation for the suppression of maglev vehicle–bridge coupling vibration and system optimization. Full article
(This article belongs to the Special Issue Advanced Theory and Application of Magnetic Actuators—2nd Edition)
31 pages, 4082 KiB  
Article
A Study on a Speed Regulation Method for Mining Scraper Conveyors and a Control Strategy for Permanent Magnet Drive Systems
by Xi Zhang, Mingming Ren, Hongju Wang, Hongyu Xu, Bin Shi and Miaomiao Gao
Actuators 2025, 14(3), 106; https://doi.org/10.3390/act14030106 - 21 Feb 2025
Viewed by 30
Abstract
To address the mismatch between materials and operational speed in mine scraper conveyors under time-varying load conditions, this paper proposes a methodology for the regulation of speed based on the quantity of coal transported by the scraper conveyor. Furthermore, a vector control strategy [...] Read more.
To address the mismatch between materials and operational speed in mine scraper conveyors under time-varying load conditions, this paper proposes a methodology for the regulation of speed based on the quantity of coal transported by the scraper conveyor. Furthermore, a vector control strategy for permanent magnet synchronous motors (PMSMs) is presented, underpinned by a global fast terminal sliding mode controller. Firstly, a calculation model for the real-time coal volume of the scraper conveyor was developed based on the double-end oblique cutting coal mining technology in fully mechanized mining operations. This model takes into account the operational condition of the shearer and the scraper conveyor. In addition, a graded speed regulation control method was introduced. Secondly, a global fast terminal controller was developed by integrating the features of linear and terminal sliding mode surfaces. An enhanced sliding mode vector control strategy for the permanent magnet drive motor of the scraper conveyor was subsequently proposed. Finally, a simulation and ground test were subsequently performed on the PMSM experimental bench and SGZ2×1200 scraper conveyor to validate the proposed control strategy. The results indicated that the proposed control strategy not only diminished the overshoot of the rotational speed and decreased the dynamic response time but also improved the anti-interference capabilities of the PMSM relative to the original PI control. Moreover, the ground test validated the feasibility of the suggested speed regulation method. Full article
(This article belongs to the Section Control Systems)
16 pages, 3214 KiB  
Article
Performance Comparison of Wired and Wireless Electrodermal Activity Sensors During a Simulated Port Approach Maneuver
by Dejan Žagar and Gregor Geršak
Electronics 2025, 14(5), 862; https://doi.org/10.3390/electronics14050862 - 21 Feb 2025
Viewed by 47
Abstract
On large ships, Officers on Watch (OOW) work in a demanding environment where they are confronted with stress and dynamic conditions and frequently move from one wing of the vessel to another. Therefore, a physiological monitoring system to assess the activity of their [...] Read more.
On large ships, Officers on Watch (OOW) work in a demanding environment where they are confronted with stress and dynamic conditions and frequently move from one wing of the vessel to another. Therefore, a physiological monitoring system to assess the activity of their autonomic nervous system, i.e., to detect their physiological responses, stress, and fatigue, should be lightweight and portable. This paper presents a comparison of wired and portable wearable psychophysiological systems. Although the wired system offers greater precision, its complexity, poor ergonomics, and the need for a controlled setup make it less suitable for the natural working conditions of OOWs. A wireless portable system, although weaker in precision, is more suitable due to its portability, ease of use, real-time data capabilities, ability to measure anxiety, and immediate insights into physiological states during real-world use in real time. Such an application provides a wearable physiological data collection solution that, in conjunction with a mobile app and cloud platform, enables seamless data collection and processing of participants’ autonomic nervous system arousal. Full article
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<p>Flowchart of the experiment: The simulation lasted 30 min. In the beginning, the baseline physiological responses were measured, including 10 min of adaptation (control phase) and the 10 min experimental phase with a simulated alarm scenario.</p>
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<p>The experiment took place in the Wärtsilä’s TechSim5000 simulator, which features a modern, ergonomic navigational main bridge, including automatic radar plotting aids (ARPA), propulsion control parameters, an outside view, and electronic chart display information systems (ECDIS). During port approach, participants were tasked with identifying and deactivating the sound of fire alarm.</p>
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<p>Wireless setup: The EDA sensor connects to the mobile app software via Bluetooth, enabling real-time data transmission to a cloud platform via Wi-Fi. Data access is provided through a cloud portal, which offers options for visualization and further analysis.</p>
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<p>Wired setup: The EDA sensor is directly connected to the data acquisition equipment, ensuring minimal signal interference and high data fidelity. The raw signal is recorded on the computer using software for visualization and analysis.</p>
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<p>Wired research system with the ability to measure a wide range of physiological signals with high precision. The sensor has a high sample rate (200k samples/s and uses wet reusable Ag-AgCl electrolyte electrodes on distal phalanges. The weakness of using it outside the laboratory is its reliance on a grid power supply.</p>
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<p>Wireless research bracelet that captures multiple physiological measurements, such as electrodermal activity (EDA). The sensor is minimally invasive and uses dry electrodes. A potential weakness is that it operates at a lower sample rate.</p>
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<p>Both sensors effectively captured the data, demonstrating a rise in participants’ arousal in response to the alarm. (<b>a</b>) The differences in the absolute signal values are generally due to the different types of electrodes used and largely because of the density of sweat glands on the skin where the electrodes are placed; (<b>b</b>) Performance of the wireless sensor was affected by body hair on participants’ hands, with weak electrode–skin contact resulting in very low conductance.</p>
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<p>Less stable skin contacts of the dry electrodes occasionally caused spurious conductance peaks (red circles), leading to sporadic spikes in the data trends during tasks.</p>
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<p>The similarity between the sensors is calculated by comparing the number of detected peaks in each dataset (<b>a</b>). The evaluation determines the wireless sensor’s potential for usage in dynamic environments. The distribution of peak similarity scores across all participants shows a mean of 66.17%, a median of 69.85% (red line), and a standard deviation of 17.26% (<b>b</b>).</p>
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<p>Reliability decreases significantly under certain conditions, such as dry skin, hairy skin, or cold skin, which can interfere with the sensor’s contact quality and signal consistency, leading to reduced accuracy and performance and resulting lower peak similarities: (<b>a</b>) participant with very dry skin; (<b>b</b>) participant with extremely cold hands.</p>
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<p>The limits of agreement (LOA) represent the range within which 95% of the differences are expected to lie. The ranges vary across participants, with narrower ranges indicating higher agreement between the measurements, as seen in figure (<b>a</b>). In contrast, wider ranges, such as those in figure (<b>b</b>), reflect greater variability.</p>
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21 pages, 1803 KiB  
Article
Determining Critical Ground Motion Parameters for Damage Prediction in Reinforced Concrete Frame Existing Buildings
by Tanja Kalman Šipoš, Adriana Brandis, Uroš Bohinc and Uroš Ristić
Appl. Sci. 2025, 15(5), 2326; https://doi.org/10.3390/app15052326 - 21 Feb 2025
Viewed by 138
Abstract
This study aimed to identify the critical ground motion parameters that lead to structural damage and assess their impact on the nonlinear responses of buildings. The analyses are carried out using a calibrated numerical model that was acquired within the ICONS experimental framework [...] Read more.
This study aimed to identify the critical ground motion parameters that lead to structural damage and assess their impact on the nonlinear responses of buildings. The analyses are carried out using a calibrated numerical model that was acquired within the ICONS experimental framework that represents reinforced concrete (RC) structures constructed before seismic design regulations were enforced. For the analysis, 30 seismic records were chosen based on magnitude (M), epicentral distance (R), and peak ground acceleration (PGA) for two high seismic activity areas that were observed. Eleven parameters are categorized, traditional metrics, energy-based, spectrum-based, duration-based, and fundamental metrics, and examined based on their main attributes. The results showed a strong relationship between certain seismic properties and the maximum interstory drifts of building as a damage prediction parameter. Peak ground velocity (PGV), specific energy density (SED), and Housner Intensity (HI) were found to be the most important variables in assessing the correlation with possible structural damage. Therefore, the assessment of structural damage based on nonlinear dynamic analysis should primarily incorporate PGV with the possible addition of energy- and spectrum-based metrics as the most reliable ground motion parameters for the selection of earthquake records for time history analysis. Full article
(This article belongs to the Special Issue Earthquake Engineering and Seismic Risk)
20 pages, 3067 KiB  
Article
Improved Deadbeat Predictive Direct Power Control for Three-Phase PWM Rectifier Based on LADRC
by He Ma, Xuliang Yao, Jingfang Wang, Xinghong Luo and Shengqi Huang
J. Mar. Sci. Eng. 2025, 13(3), 402; https://doi.org/10.3390/jmse13030402 - 21 Feb 2025
Viewed by 129
Abstract
In modern marine vessels equipped with electric propulsion systems, rectifiers are commonly used as part of the setup. However, the conventional deadbeat predictive direct power control strategy for three-phase voltage source pulse-width modulation (PWM) rectifiers tends to underperform when subjected to load variations [...] Read more.
In modern marine vessels equipped with electric propulsion systems, rectifiers are commonly used as part of the setup. However, the conventional deadbeat predictive direct power control strategy for three-phase voltage source pulse-width modulation (PWM) rectifiers tends to underperform when subjected to load variations and external disturbances. To address these limitations, this paper proposes an enhanced linear active disturbance rejection control (LADRC), incorporating virtual capacitance and an improved equivalent input disturbance strategy. The integration of virtual capacitance in the LADRC is specifically applied during load transitions. Virtual capacitance is a capacitor element simulated through the control strategy. It enhances voltage stability and dynamic response capability by compensating for voltage fluctuations and power deficits in the system. By providing a virtual active power, this approach substantially improves power tracking performance, reducing the DC voltage drop and settling time by 60% and 74%, respectively. In addition, the proposed strategy is easy to implement and does not add complexity to the LADRC. Moreover, the equivalent input disturbance is refined through virtual capacitance, enabling accurate disturbance estimation. As a result, the active power ripple and current total harmonic distortion under disturbances are reduced by 44% and 40%, respectively. The stability of the proposed strategy is comprehensively analyzed, and experimental results from a prototype system validate its effectiveness and accuracy. Full article
(This article belongs to the Special Issue Optimization and Control of Marine Renewable Energy Systems)
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<p>Main circuit topology of the three-phase voltage source PWM rectifier.</p>
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<p>Structure of the first-order LADRC.</p>
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<p>Block diagram of LADRC with virtual capacitance.</p>
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<p>Relationship between VC, DC voltage drop, and virtual active power.</p>
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<p>Control structure of the EID.</p>
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<p>Control block diagram of the proposed LADRC–VCEID structure for DB-PDPC.</p>
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<p>Block diagram of LADRC–VCEID.</p>
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<p>Frequency domain characteristics of disturbance. (<b>a</b>) when <math display="inline"><semantics> <mrow> <msub> <mi>ω</mi> <mi>c</mi> </msub> <mo>=</mo> <mn>300</mn> </mrow> </semantics></math>. (<b>b</b>) when <math display="inline"><semantics> <mrow> <msub> <mi>ω</mi> <mi>o</mi> </msub> <mo>=</mo> <mn>300</mn> </mrow> </semantics></math>.</p>
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<p>Experimental platform of three-phase voltage source PWM rectifier. (<b>1</b>) Voltage source and load resistance. (<b>2</b>) Three-phase PWM rectifier system. (<b>3</b>) PC and ScopeCorder.</p>
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<p>Dynamic experimental waveforms of three strategies during sudden load application. (<b>a</b>) The LADRC strategy. (<b>b</b>) The LADRC-VC strategy. (<b>c</b>) The proposed LADRC–VCEID strategy.</p>
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<p>Dynamic experimental waveforms of three strategies when the DC voltage reference is changed. (<b>a</b>) The LADRC strategy. (<b>b</b>) The LADRC-VC strategy. (<b>c</b>) The proposed LADRC–VCEID strategy.</p>
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<p>Steady-state experimental waveforms of three strategies under disturbance injection conditions. (<b>a</b>) The LADRC strategy. (<b>b</b>) The LADRC-VC strategy. (<b>c</b>) The proposed LADRC–VCEID strategy.</p>
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<p>Phase-a current THD of three strategies under disturbance injection conditions. (<b>a</b>) The LADRC strategy. (<b>b</b>) The LADRC-VC strategy. (<b>c</b>) The proposed LADRC–VCEID strategy.</p>
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<p>Comparison of the dynamic and steady-state characteristics of the three control strategies. (a) The LADRC strategy. (b) The LADRC-VC strategy. (c) The proposed LADRC–VCEID strategy.</p>
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<p>Comparative performance of the three strategies.</p>
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18 pages, 873 KiB  
Article
Religious Governance in Interaction: Network Analysis of Public Management of Religion in Province of Buenos Aires (Argentina)
by Mariela Analía Mosqueira and Marcos Andrés Carbonelli
Religions 2025, 16(3), 269; https://doi.org/10.3390/rel16030269 - 21 Feb 2025
Viewed by 176
Abstract
Despite the unchanged nature of the general regulatory framework, the last decade has witnessed the emergence of new forms of governance over religious affairs at the local and provincial levels in Buenos Aires (Argentina). These initiatives constitute, on the one hand, a response [...] Read more.
Despite the unchanged nature of the general regulatory framework, the last decade has witnessed the emergence of new forms of governance over religious affairs at the local and provincial levels in Buenos Aires (Argentina). These initiatives constitute, on the one hand, a response to the demands presented by religious groups that were once invisible and experiencing marked demographic growth. On the other hand, they are a way of integrating religious expertise into territorial governance strategies, given the structural ineffectiveness of public policies in locally grounding them. In view of this scenario, this article will present a network and dynamic analysis of the public management of religion at the local and intermediate levels in the province of Buenos Aires. Specifically, we will give an account of the genesis of these state units, as well as the profiles of the political decision makers who direct them and the interactions between local and provincial religious affairs officials in the period of 2022–2023. Based on these data, we will evaluate the levels of innovation that these regulations present with respect to the general normative framework and the limits and advantages that they postulate in the face of the question of religious citizenship. In methodological terms, this research combines the analysis of secondary sources, participant observation, in-depth interviews, and network analysis. Full article
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<p>Municipalities with religious affairs offices in the Province of Buenos Aires.</p>
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<p>Interactions between municipal officials and events hosted by the Provincial Office of Religious Affairs<a href="#fn006-religions-16-00269" class="html-fn">6</a>.</p>
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<p>Interactions between municipal officials and events hosted by the Provincial Office of Religious Affairs/nodal centrality by degree.</p>
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37 pages, 21080 KiB  
Article
Interaction of the Antibiotic Rifampicin with Lipid Membranes
by Rui M. S. Santos, Jaime Samelo, Alexandre C. Oliveira, Margarida M. Cordeiro, Maria Julia Mora, Gladys E. Granero, Hugo A. L. Filipe, Luís M. S. Loura and Maria João Moreno
Biomolecules 2025, 15(3), 320; https://doi.org/10.3390/biom15030320 - 21 Feb 2025
Viewed by 92
Abstract
Rifampicin is a broad-spectrum antibiotic, active against several bacterial infections such as tuberculosis. It is a relatively large and structurally complex molecule, including numerous polar groups. Although violating several of Lipinski’s rules for efficient intestinal absorption, rifampicin shows good oral bioavailability, permeating through [...] Read more.
Rifampicin is a broad-spectrum antibiotic, active against several bacterial infections such as tuberculosis. It is a relatively large and structurally complex molecule, including numerous polar groups. Although violating several of Lipinski’s rules for efficient intestinal absorption, rifampicin shows good oral bioavailability, permeating through cell membranes in the absorption pathway and those of the target organisms. Some hypotheses have been proposed for its efficient membrane permeation, but the details are mostly unknown. In this work, the interaction of rifampicin with POPC lipid bilayers is studied using experimental biophysics methodologies and atomistic molecular dynamics simulations considering the two most prevalent ionic species at physiological pH, the anionic and the zwitterionic forms. The results show that both ionization forms of rifampicin establish favorable interactions with the membrane lipids, in agreement with the relatively high partition coefficient obtained experimentally. The results from MD simulations and isothermal titration calorimetry using different pH buffers show that the piperazine group inserts deeply in the membrane and is accompanied by a stabilization of its neutral form. The bulky nature of rifampicin and its deep insertion in the membrane lead to a strong perturbation in the lipids local order, decreasing the membrane barrier properties as evaluated from the rate of carboxyfluorescein leaching. Altogether, the comparison between the experimental and MD simulations results provides important insight regarding the rifampicin molecular features responsible for its relatively fast membrane permeation. The lipid POPC used in this study was selected as a simple membrane with relevance for different organisms across all kingdoms. Further studies using more complex lipid compositions will provide details on eventual specificities for rifampicin interaction with the membranes of distinct organisms. Full article
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<p>Structure of POPC (<b>left</b>) and the <span class="html-italic">an</span> species of rifampicin ((<b>right</b>); the <span class="html-italic">zw</span> species is protonated in the piperazine’s nitrogen atom N2, labeled with an *). Grey, red, blue, and yellow colors indicate carbon, oxygen, nitrogen, and phosphorus atoms, respectively. Numbering for selected atoms (mentioned in the text) is also shown for both molecules.</p>
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<p>Plot (<b>A</b>) UV-vis spectra of rifampicin in the presence of increasing concentrations of POPC LUVs, in saline phosphate buffer at 37 °C. The total concentration of rifampicin is 10 μM and the spectra were normalized at the maximum near 500 nm. The grey dashed lines indicate the minimum and maximum value of the normalized absorption at 520 nm, and the vertical grey arrow indicates the variation with the increase in the concentrations of POPC. Plot (<b>B</b>) Normalized absorption at 520 nm (from the spectra shown in plot (<b>A</b>) as a function of the total concentration of POPC. The symbol colors correspond to the spectra shown in plot (<b>A</b>) from 0 (black) to 0.95 mM (purple), and the line is the best fit of the equation for a simple partition.</p>
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<p>Variation in the ionization state of rifampicin upon association with POPC LUVs. Plot (<b>A</b>): Observed calorimetric enthalpy variation obtained by ITC for the association of rifampicin at 20 μM with POPC LUVs in phosphate, HEPES, or Triz buffer, with <math display="inline"><semantics> <mrow> <mo>∆</mo> <msubsup> <mrow> <mi>H</mi> </mrow> <mrow> <mi mathvariant="normal">i</mi> <mi mathvariant="normal">o</mi> <mi mathvariant="normal">n</mi> <mi mathvariant="normal">i</mi> <mi mathvariant="normal">z</mi> <mi mathvariant="normal">a</mi> <mi mathvariant="normal">t</mi> <mi mathvariant="normal">i</mi> <mi mathvariant="normal">o</mi> <mi mathvariant="normal">n</mi> </mrow> <mrow> <mi mathvariant="normal">o</mi> </mrow> </msubsup> <mo> </mo> </mrow> </semantics></math> = 3.6, 20.4, or 47.4 kJ mol<sup>−1</sup> respectively [<a href="#B51-biomolecules-15-00320" class="html-bibr">51</a>,<a href="#B52-biomolecules-15-00320" class="html-bibr">52</a>], at 25 °C. The line is the best fit of Equation (A1) corresponding to <math display="inline"><semantics> <mrow> <mo>∆</mo> <msubsup> <mrow> <mi>H</mi> </mrow> <mrow> <mi mathvariant="normal">P</mi> </mrow> <mrow> <mi mathvariant="normal">o</mi> </mrow> </msubsup> <mo> </mo> </mrow> </semantics></math>= 15 ± 2 kJ mol<sup>−1</sup> and <math display="inline"><semantics> <mrow> <mo>∆</mo> <mi>n</mi> <msup> <mrow> <mi>H</mi> </mrow> <mrow> <mo>+</mo> </mrow> </msup> <mo> </mo> </mrow> </semantics></math>= −0.41. Plot (<b>B</b>): Variation in the zeta potential (right axis) and corresponding surface charge density (left axis) of POPC LUVs in 10 mM phosphate buffer pH = 7.4 without additional added salts, at different concentrations of rifampicin. The surface charge density was calculated from the partition coefficient and the Gouy−Chapman formalism [<a href="#B23-biomolecules-15-00320" class="html-bibr">23</a>,<a href="#B53-biomolecules-15-00320" class="html-bibr">53</a>,<a href="#B54-biomolecules-15-00320" class="html-bibr">54</a>]. The dashed grey line corresponds to the best fit of the surface charge density obtained at all rifampicin concentrations and the continuous black line corresponds to the best fit at low rifampicin concentrations only, assuming the intrinsic <math display="inline"><semantics> <mrow> <msub> <mrow> <mi>K</mi> </mrow> <mrow> <mi mathvariant="normal">P</mi> </mrow> </msub> </mrow> </semantics></math> obtained by ITC and adjusting rifampicin global charge, leading to <math display="inline"><semantics> <mrow> <msubsup> <mrow> <mi>z</mi> </mrow> <mrow> <mi mathvariant="normal">R</mi> <mi mathvariant="normal">i</mi> <mi mathvariant="normal">f</mi> </mrow> <mrow> <mi mathvariant="normal">M</mi> </mrow> </msubsup> <mo> </mo> </mrow> </semantics></math>= −0.43 and −0.77, respectively (see <a href="#app1-biomolecules-15-00320" class="html-app">Appendix A</a>, <a href="#secAdot2-biomolecules-15-00320" class="html-sec">Appendix A.2</a>, for details).</p>
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<p>Plot (<b>A</b>)—CBF leakage calculated from the increase in CBF fluorescence, Equation (A10), following 100 μL of LUVs solution at a lipid concentration of 0.03 mM with CBF encapsulated at 50 mM and incubated at 50 °C. Plot (<b>B</b>)—Time dependence of the fluorescence intensity of the LUVs with encapsulated CBF, after incubation of the LUVs suspension at 50 °C and separation of the LUVs by size exclusion chromatography. The initial concentration of CBF inside the LUVs is 5 mM and the lipid concentration is 0.2 mM. The lines in plots A and B are the best fit of a bi-exponential function. Plot (<b>C</b>)—Dependence of the average rate constant for CBF leakage with the concentration of rifampicin, for leakage of CBF encapsulated at 50 mM followed directly through the increase in fluorescence when incubated at 50 °C (<span style="color:#C00000">●</span>) and at 37 °C (<span style="color:blue">●</span>), or after separation of the LUVs fraction containing CBF encapsulated at 5 mM when incubated at 50 °C (<b><span style="color:#C00000">◯</span></b>) and at 37 °C (<b><span style="color:blue">◯</span></b>). Note the logarithmic scale in the ordinate axis.</p>
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<p>Distance to the center of the bilayer of various reference atoms of rifampicin and POPC (see <a href="#biomolecules-15-00320-f001" class="html-fig">Figure 1</a> for definition), and of phosphorous atoms closest to rifampicin (P neighbors, at &lt;0.5 nm). Error bars reflect standard deviations over all analyzed frames of the instant averages among the four rifampicin or 200 POPC molecules.</p>
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<p>Transverse distance between the N2 and N6 rifampicin atoms, as a function of the transverse distance between the rifampicin N2 atom and the center of the bilayer. Each color concerns a different rifampicin molecule. The whole <span class="html-italic">w</span> trajectories were taken into consideration in these plots.</p>
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<p>Radial distribution functions <span class="html-italic">g</span>(<span class="html-italic">r</span>)(RDFs) of POPC P or N atoms around the rifampicin piperazine ring (<b>top</b> plots) or aromatic rings (<b>bottom</b> plots), in the <span class="html-italic">an</span>, <span class="html-italic">w</span> (<b>left</b> plots) and <span class="html-italic">zw</span>, <span class="html-italic">w</span> simulations (<b>right</b> plots). The final 500 ns of each simulation were taken into consideration in these plots.</p>
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<p>Calculated average deuterium order parameter (|<span class="html-italic">S</span><sub>CD</sub>|) profiles for all <span class="html-italic">sn</span>-1 POPC acyl chains in the different simulations (<b>a</b>), and the last 200 ns of each simulation ((<b>b</b>), <span class="html-italic">an</span>, <span class="html-italic">w</span> simulation; (<b>c</b>) <span class="html-italic">zw</span>, <span class="html-italic">w</span> simulation) for different ranges of lateral distance R to the nearest rifampicin molecule inserted in the same leaflet.</p>
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<p>Free-energy profiles obtained for the <span class="html-italic">an</span> (green) and <span class="html-italic">zw</span> (blue) species, with molecules pulled in the <span class="html-italic">cw</span> (<b>left</b>) and <span class="html-italic">wc</span> (<b>right</b>) directions. The last 60 ns of the 120 ns sampling simulations were used. Free-energy barriers of translocation (<math display="inline"><semantics> <mrow> <msup> <mrow> <mo>∆</mo> </mrow> <mrow> <mo>‡</mo> </mrow> </msup> <msub> <mrow> <mi>G</mi> </mrow> <mrow> <mi>t</mi> </mrow> </msub> </mrow> </semantics></math>) and desorption (<math display="inline"><semantics> <mrow> <msup> <mrow> <mo>∆</mo> </mrow> <mrow> <mo>‡</mo> </mrow> </msup> <msub> <mrow> <mi>G</mi> </mrow> <mrow> <mi>d</mi> </mrow> </msub> </mrow> </semantics></math>), calculated from the <span class="html-italic">cw</span> and <span class="html-italic">wc</span> simulations, respectively, are illustrated in the corresponding panel.</p>
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<p>Thermogram obtained for the titration of 100 μM rifampicin with POPC LUVs in Triz buffer at 25 °C. The raw thermogram is shown in the upper plot, and the heat per injection is shown in the lower plot as a function of the molar ratio in the cell (total rifampicin/total lipid).</p>
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<p>Plot (<b>A</b>) Variation in the fluorescence intensity of CBF (<math display="inline"><semantics> <mrow> <msub> <mrow> <mi>λ</mi> </mrow> <mrow> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">x</mi> <mi mathvariant="normal">c</mi> </mrow> </msub> <mo>=</mo> <mn>420</mn> <mo> </mo> <mi mathvariant="normal">n</mi> <mi mathvariant="normal">m</mi> <mo>,</mo> <mo> </mo> <msub> <mrow> <mi>λ</mi> </mrow> <mrow> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">m</mi> </mrow> </msub> <mo>=</mo> <mn>520</mn> <mo> </mo> <mi mathvariant="normal">n</mi> <mi mathvariant="normal">m</mi> </mrow> </semantics></math>) initially encapsulated in POPC LUVs at 50 mM in PBS, in the presence of increasing concentrations of rifampicin, for a lipid concentration of 0.06 mM and incubation at 37 °C. The sharp increase in fluorescence at 110 h is due to the addition of Triton X-100 at a final concentration of 1%. The data correspond to the average of 3 replicates; the standard deviation is usually smaller than the symbol size and is also shown. Plot (<b>B</b>) Corresponding % of CBF outside the LUVs calculated from Equation (A10). The lines are the best fit of a bi-exponential function. Plot (<b>C</b>)—Dependence of the rate constants for CBF leakage with the concentration of rifampicin.</p>
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<p>Absorption and fluorescence spectra of CBF and rifampicin. The absorption spectra are shown as continuous lines (<b><span style="color:lime">―</span></b> for CBF, and <b><span style="color:#ED7D31">―</span></b> for rifampicin), and the fluorescence spectra of CBF is shown by dashed lines (<b><span style="color:lime">− −</span></b>). The shape of the overlap integral between CBF emission and rifampicin absorption is shown in grey.</p>
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<p>Quenching of CBF fluorescence by rifampicin, for CBF encapsulated in the LUVs at 5 and 50 mM. The hollow symbols (<b><span style="color:red">◯</span></b>, <b><span style="color:blue">◯</span></b>) correspond to the fluorescence intensity immediately after addition of rifampicin to LUVs containing CBF encapsulated, and the filled symbols correspond to the fluorescence intensity after disruption of the LUVs by addition of Triton X-100 (<b><span style="color:red">●</span></b>, <b><span style="color:blue">●</span></b>). The data in red (<b><span style="color:blue">◯</span></b>, <span style="color:red">●</span>) were obtained with 300 μL solution per well, while data for data in blue (<b><span style="color:blue">◯</span></b>, <span style="color:blue">●</span>) only 100 μL solution per well was used, thus decreasing the light pathlength to 1/3 for.</p>
Full article ">Figure A5
<p>Effect of rifampicin in the size of LUVs. Plot (<b>A</b>): autocorrelation of 0.1 mM POPC LUVs in the absence of rifampicin and after incubation with 10, 20, 50, and 80 μM rifampicin. Plot (<b>B</b>): average and standard deviation of 3 measurements of the average diameter (◯ and polydispersity index (<span style="color:gray">●</span>) of the LUVs at different rifampicin concentrations.</p>
Full article ">Figure A6
<p>Final configurations of the unrestrained MD simulations. Rifampicin molecules are represented in thicker lines. Water molecules, POPC acyl chains, and POPC P atoms are shown as cyan lines, grey lines, and thick red dots, respectively.</p>
Full article ">Figure A7
<p>Time variation of the transverse distance to the center of the bilayer of the center of mass of individual rifampicin molecules (each depicted in a different color). Horizontal grey lines (near ±2 nm) indicate average locations of the POPC P atoms in the corresponding leaflet.</p>
Full article ">Figure A8
<p>Time variation of the transverse distance to the center of the bilayer of selected rifampicin <span class="html-italic">an</span> atoms. Each panel concerns an individual rifampicin molecule of a given identified simulation.</p>
Full article ">Figure A9
<p>Time variation of the transverse distance to the center of the bilayer of selected rifampicin <span class="html-italic">zw</span> atoms. Each panel concerns an individual rifampicin molecule of a given identified simulation.</p>
Full article ">Figure A9 Cont.
<p>Time variation of the transverse distance to the center of the bilayer of selected rifampicin <span class="html-italic">zw</span> atoms. Each panel concerns an individual rifampicin molecule of a given identified simulation.</p>
Full article ">Figure A10
<p>Mass density plots along the direction normal to the bilayer plane of rifampicin (red), water (dark blue), and lipid P and N atoms (light blue and green, respectively).</p>
Full article ">Figure A11
<p>Transverse distance between the N2 and N6 (<b>A</b>,<b>B</b>,<b>E</b>,<b>F</b>) or N2 and C12 (<b>C</b>,<b>D</b>,<b>G</b>,<b>H</b>) rifampicin atoms, as a function of the transverse distance between the rifampicin N2 atom and the center of the bilayer. The top (<b>A</b>–<b>D</b>) and bottom (<b>E</b>–<b>H</b>) panels refer to the <span class="html-italic">an</span> and <span class="html-italic">zw</span> species, respectively. The left (<b>A</b>,<b>C</b>,<b>E</b>,<b>G</b>) and right (<b>B</b>,<b>D</b>,<b>F</b>,<b>H</b>) panels refer to the <span class="html-italic">w</span> and <span class="html-italic">c</span> simulations, respectively. Each color concerns a different rifampicin molecule. The whole trajectories were taken into consideration in these plots.</p>
Full article ">Figure A12
<p>Radial distribution functions (RDFs) of POPC P (first and third rows) or N (second and fourth rows) atoms around the rifampicin piperazine ring. The panels in the top two rows and bottom two rows refer to the <span class="html-italic">an</span> and <span class="html-italic">zw</span> species, respectively. The left and right panels refer to the <span class="html-italic">w</span> and <span class="html-italic">c</span> simulations, respectively. Each color concerns a different rifampicin molecule, with an identical color scheme to that of <a href="#biomolecules-15-00320-f0A11" class="html-fig">Figure A11</a>. The final 500 ns of each simulation were taken into consideration in these plots.</p>
Full article ">Figure A13
<p>Radial distribution functions (RDFs) of the rifampicin aromatic ring system around the POPC P (<b>left</b>) or N (<b>right</b>) atoms, calculated for the <span class="html-italic">w</span> simulations. The top and bottom panels refer to the <span class="html-italic">an</span> and <span class="html-italic">zw</span> species, respectively. Each color concerns a different individual rifampicin molecule, with an identical color scheme to that of <a href="#biomolecules-15-00320-f0A11" class="html-fig">Figure A11</a>. The final 500 ns of each simulation was taken into consideration in these plots.</p>
Full article ">Figure A14
<p><b>Top</b>: structure of rifampicin with selected numbered atoms that could be involved in hydrogen bonding interactions, and in a conformation compatible with the formation of intramolecular H bonds (dotted line indicates one such possibility). <b>Bottom</b>: average number of instant H bonds in the <span class="html-italic">w</span> simulations involving rifampicin atoms.</p>
Full article ">Figure A14 Cont.
<p><b>Top</b>: structure of rifampicin with selected numbered atoms that could be involved in hydrogen bonding interactions, and in a conformation compatible with the formation of intramolecular H bonds (dotted line indicates one such possibility). <b>Bottom</b>: average number of instant H bonds in the <span class="html-italic">w</span> simulations involving rifampicin atoms.</p>
Full article ">Figure A15
<p>Average number of instant H bonds to rifampicin acceptor atoms. (<b>A</b>,<b>B</b>) panels refer to <span class="html-italic">w</span> and <span class="html-italic">c</span> simulations, respectively. Each column refers to an individual rifampicin molecule.</p>
Full article ">Figure A16
<p>Average number of instant H bonds from rifampicin donor groups to POPC oxygen atoms. (<b>A</b>,<b>B</b>) panels refer to <span class="html-italic">w</span> and <span class="html-italic">c</span> simulations, respectively. Each column refers to an individual rifampicin molecule.</p>
Full article ">Figure A17
<p>Calculated average deuterium order parameter (|<span class="html-italic">S</span><sub>CD</sub>|) profiles for the last 200 ns of each simulation, for different ranges of lateral distance R to the nearest rifampicin molecule inserted in the same leaflet.</p>
Full article ">Figure A17 Cont.
<p>Calculated average deuterium order parameter (|<span class="html-italic">S</span><sub>CD</sub>|) profiles for the last 200 ns of each simulation, for different ranges of lateral distance R to the nearest rifampicin molecule inserted in the same leaflet.</p>
Full article ">Figure A18
<p>Variation in the calculated PMF profiles as a function of the distance between the rifampicin and local bilayer centers of mass <span class="html-italic">z</span> (using, as reference, the free energy at <span class="html-italic">z</span> = 4.0 nm), using 20 ns time ranges starting at increasing initial times (from <span class="html-italic">t</span> = 0, light blue, to <span class="html-italic">t</span> = 100 ns, green).</p>
Full article ">Figure A19
<p>Free-energy barrier heights associated to the translocation (blue) and desorption (orange) processes, calculated using different 20 ns time ranges for sampling.</p>
Full article ">
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