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25 pages, 930 KiB  
Systematic Review
Reviewing Material-Sensitive Computed Tomography: From Handcrafted Algorithms to Modern Deep Learning
by Moritz Weiss and Tobias Meisen
NDT 2024, 2(3), 286-310; https://doi.org/10.3390/ndt2030018 (registering DOI) - 30 Jul 2024
Abstract
Computed tomography (CT) is a widely utilised imaging technique in both clinical and industrial applications. CT scan results, presented as a volume revealing linear attenuation coefficients, are intricately influenced by scan parameters and the sample’s geometry and material composition. Accurately mapping these coefficients [...] Read more.
Computed tomography (CT) is a widely utilised imaging technique in both clinical and industrial applications. CT scan results, presented as a volume revealing linear attenuation coefficients, are intricately influenced by scan parameters and the sample’s geometry and material composition. Accurately mapping these coefficients to specific materials is a complex task. Traditionally, material decomposition in CT relied on classical algorithms using handcrafted features based on X-ray physics. However, there is a rising trend towards data-driven approaches, particularly deep learning, which offer promising improvements in accuracy and efficiency. This survey explores the transition from classical to data-driven approaches in material-sensitive CT, examining a comprehensive corpus of literature identified through a detailed and reproducible search using Scopus. Our analysis addresses several key research questions: the origin and generation of training datasets, the models and architectures employed, the extent to which deep learning methods reduce the need for domain-specific expertise, and the hardware requirements for training these models. We explore the implications of these findings on the integration of deep learning into CT practices and the potential reduction in the necessity for extensive domain knowledge. In conclusion, this survey highlights a significant shift towards deep learning in material-resolving CT and discusses the challenges and opportunities this presents. The transition suggests a future where data-driven approaches may dominate, offering enhanced precision and robustness in material-resolving CT while potentially transforming the role of domain experts in the field. Full article
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16 pages, 4230 KiB  
Article
Water Resources Monitoring in a Remote Region: Earth Observation-Based Study of Endorheic Lakes
by Jeremie Garnier, Rejane E. Cicerelli, Tati de Almeida, Julia C. R. Belo, Julia Curto, Ana Paula M. Ramos, Larissa V. Valadão, Frederic Satge and Marie-Paule Bonnet
Remote Sens. 2024, 16(15), 2790; https://doi.org/10.3390/rs16152790 (registering DOI) - 30 Jul 2024
Abstract
In the western Andes, climate changes have led to drastic ecological changes during the Pleistocene and Holocene. Given the debate surrounding precipitation pattern changes and the lack of research on lakes in the Chilean Altiplano, this study aims to assess recent climate changes. [...] Read more.
In the western Andes, climate changes have led to drastic ecological changes during the Pleistocene and Holocene. Given the debate surrounding precipitation pattern changes and the lack of research on lakes in the Chilean Altiplano, this study aims to assess recent climate changes. The paper presents an innovative methodology based on Google Earth Engine (GEE), utilizing fluctuations in water levels in endorheic lakes as natural precipitation indicators. Three lakes (Chungará, Miscanti, and Miniques) in isolated drainage systems were studied, where changes in water levels directly reflect rainfall variations. Data from Landsat-OLI 8, Landsat-ETM+, Landsat-TM 5, and MODIS spanning 31 years were processed using the Google Earth Engine platform. The shapes of the water bodies were extracted using hue saturation value (HSV) composites. The surface areas of the lakes were compared with precipitation data from national meteorological stations and the Tropical Rainfall Measuring Mission (TRMM) using linear regression analyses. Both lake area and rainfall volume showed a decrease over time, with varying trends depending on environmental conditions. However, the analysis consistently indicates a reduction in the area and volume of Chilean lakes corresponding to observed rainfall patterns over the past three decades. Full article
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24 pages, 5167 KiB  
Article
3D Numerical Modeling to Assess the Energy Performance of Solid–Solid Phase Change Materials in Glazing Systems
by Hossein Arasteh, Wahid Maref and Hamed H. Saber
Energies 2024, 17(15), 3759; https://doi.org/10.3390/en17153759 (registering DOI) - 30 Jul 2024
Abstract
This research investigates the energy efficiency of a novel double-glazing system incorporating solid–solid phase change materials (SSPCMs), which offer significant advantages over traditional liquid–solid phase change materials. The primary objective of this study is to develop a 3D numerical model using the finite [...] Read more.
This research investigates the energy efficiency of a novel double-glazing system incorporating solid–solid phase change materials (SSPCMs), which offer significant advantages over traditional liquid–solid phase change materials. The primary objective of this study is to develop a 3D numerical model using the finite volume method, which will be followed by a parametric study under real climatic boundary conditions. A proposed double-glazing setup featuring a 2 mm layer of SSPCM applied on the inner glass pane within the air gap is modeled and analyzed. The simulations consider various transient temperatures and ranges of the SSPCM to evaluate the energy performance of the system under different weather conditions of Miami, FL during the coldest and hottest days of the year, both in sunny and cloudy conditions. The results demonstrate a notable improvement in energy performance compared to standard double-glazing windows (DGWs), with the most efficient SSPCM configuration exhibiting a phase transition temperature and range of 25 °C and 1 °C, respectively. This configuration achieved energy savings of 24%, 26%, and 23% during summer sunny, winter sunny, and winter cloudy days, respectively, relative to DGWs during cooling and heating degree hours. However, a 3% energy loss was observed during summer cloudy days. Overall, the findings of this study have shown the potential for energy savings by incorporating SSPCM with suitable thermophysical properties into double-glazing systems. Full article
(This article belongs to the Special Issue Phase Change Materials for Building Energy Applications)
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18 pages, 3802 KiB  
Article
Discovery of Cell Number-Interstitial Fluid Volume (CIF) Ratio Reveals Secretory Autophagy Pathway to Supply eHsp90α for Wound Healing
by Cheng Chang, Xin Tang, Axel H. Schönthal, Mei Chen, David T. Woodley, Yanzhuang Wang, Chengyu Liang and Wei Li
Cells 2024, 13(15), 1280; https://doi.org/10.3390/cells13151280 (registering DOI) - 30 Jul 2024
Abstract
Cell secretion repairs tissue damage and restores homeostasis throughout adult life. The extracellular heat shock protein-90alpha (eHsp90α) has been reported as an exosome cargo and a potential driver of wound healing. However, neither the mechanism of secretion nor the genetic evidence for eHsp90α [...] Read more.
Cell secretion repairs tissue damage and restores homeostasis throughout adult life. The extracellular heat shock protein-90alpha (eHsp90α) has been reported as an exosome cargo and a potential driver of wound healing. However, neither the mechanism of secretion nor the genetic evidence for eHsp90α in wound healing has been substantiated. Herein, we show that tissue injury causes massive deposition of eHsp90α in tissues and secretion of eHsp90α by cells. Sequential centrifugations of conditioned medium from relevant cell lines revealed the relative distributions of eHsp90α in microvesicle, exosome and trypsin-sensitive supernatant fractions to be approximately <2%, <4% and >95%, respectively. Establishing the cell-number-to-interstitial-fluid-volume (CIF) ratio for the microenvironment of human tissues as 1 × 109 cells: 1 mL interstitial fluid enabled us to predict the corresponding tissue concentrations of eHsp90α in these fractions as 3.74 μg/mL, 5.61 μg/mL and 178 μg/mL. Remarkably, the 178 μg/mL eHsp90α matches the previously reported 100–300 μg/mL of recombinant eHsp90α whose topical application promotes maximum wound healing in animal models. More importantly, we demonstrate that two parallel secretory autophagy-regulating gene families, the autophagy-regulating (AR) genes and the Golgi reassembly-stacking protein (GRASP) genes work together to mediate the secretion of the physiological concentration of eHsp90α to promote wound healing. Thus, utilization of the CIF ratio-based extrapolation method may enable investigators to rapidly predict biomarker targets from cell-conditioned-medium data. Full article
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12 pages, 4208 KiB  
Article
Research on the Method of Detecting TPN-Labeled Tumor Cells in Pleural Effusion Based on the Microfluidic Chip
by Xiaoyi Xun, Shuang Song, Yiran Luan, Xiaoyue Long, Peilan Zhang, Yuqun Zheng and Xuguo Sun
Micromachines 2024, 15(8), 981; https://doi.org/10.3390/mi15080981 (registering DOI) - 30 Jul 2024
Abstract
The clinical diagnosis of a malignant pleural effusion (MPE) is still based on the detection of tumor cells in the pleural effusion. The question of how to improve the efficiency and accuracy of detecting an MPE still remains. This study explores the use [...] Read more.
The clinical diagnosis of a malignant pleural effusion (MPE) is still based on the detection of tumor cells in the pleural effusion. The question of how to improve the efficiency and accuracy of detecting an MPE still remains. This study explores the use of microfluidic technology to concentrate cells in an MPE and achieved the detection of the cell marker TPN in the microarray capture area. TPN is a mitochondria-specific bio-probe that can identify tumor cells on the basis of differences in the mitochondrial potential. First, we designed a microfluidic chip to analyze its performance. The results show that when the total flow rate of the injected chip was 12 mL/h and the volume ratio of cell separation liquid to cell suspension was 1:1, the target cells (A549, MCF-7, and Hela) were enriched and the purity was improved to 98.7–99.3%. Finally, an MPE from cancer patients was used to detect the chip’s ability to isolate and enrich tumor cells. Furthermore, the fluorescent identification of the TPN within the tumor cells was simultaneously achieved on the microfluidic chip. In conclusion, the potential to improve the efficiency of the clinical diagnosis of MPEs is provided by the chip structure and analysis conditions explored in this study. Full article
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21 pages, 4249 KiB  
Article
Design and Development of a Flexible Manufacturing Cell Controller Using an Open-Source Communication Protocol for Interoperability
by Evangelos Tzimas, George Papazetis, Panorios Benardos and George-Christopher Vosniakos
Machines 2024, 12(8), 519; https://doi.org/10.3390/machines12080519 (registering DOI) - 30 Jul 2024
Abstract
Flexible manufacturing cells provide significant advantages in low-volume mass-customization production but also induce added complexity and technical challenges in terms of integration, control, and extensibility. The variety of closed-source industrial protocols, the heterogeneous equipment, and the product’s manufacturing specifications are main points of [...] Read more.
Flexible manufacturing cells provide significant advantages in low-volume mass-customization production but also induce added complexity and technical challenges in terms of integration, control, and extensibility. The variety of closed-source industrial protocols, the heterogeneous equipment, and the product’s manufacturing specifications are main points of consideration in the development of such a system. This study aims to describe the approach, from concept to implementation, for the development of the controller for a flexible manufacturing cell consisting of heterogeneous equipment in terms of functions and communication interfaces. Emphasis is put on the considerations and challenges for effective integration, extensibility, and interoperability. Scheduling and monitoring performed by the developed controller are demonstrated for a manufacturing cell producing microfluidic devices (bioMEMS) that consists of six workstations and a robot-based handling system. Communication between the system controller and the workstations was based on open-source technologies instead of proprietary software and protocols, to support interoperability and, to a considerable extent, code reusability. Full article
(This article belongs to the Special Issue Recent Developments in Machine Design, Automation and Robotics)
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20 pages, 5901 KiB  
Article
The Vibration Response to the High-Pressure Gas Expansion Method: A Case Study of a Hard Rock Tunnel in China
by Huaide Peng, Jia Sheng, Qi Da, Bing Dai, Lei Zhang and Lihai Tan
Appl. Sci. 2024, 14(15), 6645; https://doi.org/10.3390/app14156645 (registering DOI) - 30 Jul 2024
Abstract
The vibration of rock breaking in tunnel excavation may cause serious damage to nearby buildings if it is not controlled properly. With reference to a hard rock tunnel in China, the vibration response to the high-pressure gas expansion method (HPGEM), an emerging rock-breaking [...] Read more.
The vibration of rock breaking in tunnel excavation may cause serious damage to nearby buildings if it is not controlled properly. With reference to a hard rock tunnel in China, the vibration response to the high-pressure gas expansion method (HPGEM), an emerging rock-breaking approach, was investigated with field tests, theoretical derivations, and numerical simulations, then comparisons with the traditional dynamite blast were performed. Firstly, the vibration velocity prediction formulas of the two methods were fitted based on the field tests. Subsequently, the accuracy of the formula was verified by numerical simulation, and the vibration attenuation law of the HPGEM was explored. Comparisons were made between the blast and HPGEM, particularly the differences in peak particle velocity (PPV) for different agent qualities, distance from the blasting center, and engineering conditions. Furthermore, this study also analyzed the relationship between the agent qualities and the rock-breaking volume under different cases, finding that the HPGEM has slight vibration and good rock-breaking effect. The HPGEM is thus fully capable of replacing dynamite blasting to carry out rock-breaking operations in certain special areas. Full article
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20 pages, 31926 KiB  
Article
Deep Learning and Histogram-Based Grain Size Analysis of Images
by Wei Wei, Xiaohong Xu, Guangming Hu, Yanlin Shao and Qing Wang
Sensors 2024, 24(15), 4923; https://doi.org/10.3390/s24154923 (registering DOI) - 30 Jul 2024
Abstract
Grain size analysis is used to study grain size and distribution. It is a critical indicator in sedimentary simulation experiments (SSEs), which aids in understanding hydrodynamic conditions and identifying the features of sedimentary environments. Existing methods for grain size analysis based on images [...] Read more.
Grain size analysis is used to study grain size and distribution. It is a critical indicator in sedimentary simulation experiments (SSEs), which aids in understanding hydrodynamic conditions and identifying the features of sedimentary environments. Existing methods for grain size analysis based on images primarily focus on scenarios where grain edges are distinct or grain arrangements are regular. However, these methods are not suitable for images from SSEs. We proposed a deep learning model incorporating histogram layers for the analysis of SSE images with fuzzy grain edges and irregular arrangements. Firstly, ResNet18 was used to extract features from SSE images. These features were then input into the histogram layer to obtain local histogram features, which were concatenated to form comprehensive histogram features for the entire image. Finally, the histogram features were connected to a fully connected layer to estimate the grain size corresponding to the cumulative volume percentage. In addition, an applied workflow was developed. The results demonstrate that the proposed method achieved higher accuracy than the eight other models and was highly consistent with manual results in practice. The proposed method enhances the efficiency and accuracy of grain size analysis for images with irregular grain distribution and improves the quantification and automation of grain size analysis in SSEs. It can also be applied for grain size analysis in fields such as soil and geotechnical engineering. Full article
(This article belongs to the Topic Applications in Image Analysis and Pattern Recognition)
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18 pages, 3372 KiB  
Article
Influence of Habitat and Effects of Salt Stress on Biochemical and Physiological Parameters of Glycyrrhiza uralensis
by Junjun Gu, Tingting Jia and Miao Ma
Plants 2024, 13(15), 2108; https://doi.org/10.3390/plants13152108 (registering DOI) - 30 Jul 2024
Abstract
The seeds of Glycyrrhiza uralensis Fisch. used for cultivating are primarily sourced from wild populations. However, the types of habitats where wild G. uralensis grow are diverse. We studied the effects of salinity on the growth, antioxidant capacity, and photosynthetic physiology of two-month-old [...] Read more.
The seeds of Glycyrrhiza uralensis Fisch. used for cultivating are primarily sourced from wild populations. However, the types of habitats where wild G. uralensis grow are diverse. We studied the effects of salinity on the growth, antioxidant capacity, and photosynthetic physiology of two-month-old licorice seedlings from different habitats to evaluate their salt tolerance. With the increasing NaCl concentration, compared with non-salinized habitats, seedlings originating from seeds collected from salinized habitats showed milder inhibition in root biomass and root volume. Also, the crown diameter increased more significantly. Activities of superoxide dismutase, catalase, and peroxidase are higher. Correspondingly, the electrolyte leakage rate of the leaves is low. Their leaves had a higher photoprotection capacity and potential maximum photochemical efficiency of PSII. Net photosynthetic rate, transpiration rate, and stomatal conductance showed less inhibition under 4 and 6 g/kg NaCl treatment. The content of glycyrrhizic acid and glycyrrhetinic acid in their roots was significantly increased under 2 g/kg NaCl treatment and was significantly higher than that of seedlings from non-salinized habitats under the same NaCl treatment. In conclusion, seeds from salinized habitats show improved tolerance to salt stress at the seedling stage, which is attributed to their superior phenotypic adaptability, strong antioxidant, and especially high light protection ability. Full article
(This article belongs to the Special Issue Adaptive Strategies of Plants to Stress Factors)
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14 pages, 6900 KiB  
Article
Local Injection of Stem Cells Can Be a Potential Strategy to Improve Bladder Dysfunction after Outlet Obstruction in Rats
by Ching-Chung Liang, Steven W. Shaw, Tse-Ching Chen, Yi-Hao Lin, Yung-Hsin Huang and Tsong-Hai Lee
Int. J. Mol. Sci. 2024, 25(15), 8310; https://doi.org/10.3390/ijms25158310 (registering DOI) - 30 Jul 2024
Abstract
This study investigates whether hAFSCs can improve bladder function in partial bladder outlet obstruction (pBOO) rats by targeting specific cellular pathways. Thirty-six female rats were divided into sham and pBOO groups with and without hAFSCs single injection into the bladder wall. Cystometry, inflammation/hypoxia, [...] Read more.
This study investigates whether hAFSCs can improve bladder function in partial bladder outlet obstruction (pBOO) rats by targeting specific cellular pathways. Thirty-six female rats were divided into sham and pBOO groups with and without hAFSCs single injection into the bladder wall. Cystometry, inflammation/hypoxia, collagen/fibrosis/gap junction proteins, and smooth muscle myosin/muscarinic receptors were examined at 2 and 6 weeks after pBOO or sham operation. In pBOO bladders, significant increases in peak voiding pressure and residual volume stimulated a significant upregulation of inflammatory and hypoxic factors, TGF-β1 and Smad2/3. Collagen deposition proteins, collagen 1 and 3, were significantly increased, but bladder fibrosis markers, caveolin 1 and 3, were significantly decreased. Gap junction intercellular communication protein, connexin 43, was significantly increased, but the number of caveolae was significantly decreased. Markers for the smooth muscle phenotype, myosin heavy chain 11 and guanylate-dependent protein kinase, as well as M2 muscarinic receptors, were significantly increased in cultured detrusor cells. However, hAFSCs treatment could significantly ameliorate bladder dysfunction by inactivating the TGFβ-Smad signaling pathway, reducing collagen deposition, disrupting gap junctional intercellular communication, and modifying the expressions of smooth muscle myosin and caveolae/caveolin proteins. The results support the potential value of hAFSCs-based treatment of bladder dysfunction in BOO patients. Full article
(This article belongs to the Section Molecular Biology)
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21 pages, 6509 KiB  
Article
NO2 Adsorption on Biochar Derived from Wood Shaving Litter: Understanding Surface Chemistry and Adsorption Mechanisms
by Mohamed Zbair, Méghane Drané and Lionel Limousy
Clean Technol. 2024, 6(3), 973-993; https://doi.org/10.3390/cleantechnol6030049 (registering DOI) - 30 Jul 2024
Viewed by 1
Abstract
This study investigates the production of biochar from fresh wood shavings (B-WSF) and used wood shavings (B-WSU–animal litter) biomass through pyrolysis at 450 °C and explores its potential for NO2 adsorption at different temperatures from 22 °C to 250 °C. The biochars’ [...] Read more.
This study investigates the production of biochar from fresh wood shavings (B-WSF) and used wood shavings (B-WSU–animal litter) biomass through pyrolysis at 450 °C and explores its potential for NO2 adsorption at different temperatures from 22 °C to 250 °C. The biochars’ thermal stability, elemental composition, mineral content, textural properties, and surface chemistry were comprehensively analyzed using various techniques, including thermogravimetric analysis (TGA), ultimate analysis, proximate analysis, mineral composition analysis, scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and NO2 adsorption experiments. The results indicate that biochars derived from WSF and WSU biomass possess high stability and exhibit significant changes in their elemental composition, surface functional groups, and textural properties compared to the raw biomass. The biochars demonstrated substantial NO2 adsorption capacities and reduction, with B-WSU biochar exhibiting higher adsorption capacity attributed to its higher specific surface area, mineral content, and functional groups. In addition, the results reveal distinct patterns in NO2 adsorption and NO release, with temperature playing a pivotal role in the process. At lower temperatures, NO2 adsorption on both biochars exhibits gradual increases, while higher temperatures facilitate immediate adsorption and subsequent reduction to NO. The adsorption of NO2 increased with increasing adsorption temperature, with B-WSU biochar achieving a maximum adsorption capacity of 43.54 mg/g at 250 °C, compared to 9.62 mg/g for B-WSF biochar. Moreover, XPS analysis revealed alterations in surface functional groups upon NO2 exposure, indicating enhanced surface oxidation and formation of nitrogen-containing species. In addition, differences in surface heterogeneity and mineral content influence NO2 adsorption behavior between the biochar samples. These findings highlight the potential of WSF biomass-derived biochar as an effective adsorbent for NO2 removal, offering insights into its application in air pollution mitigation strategies. The mechanism of NO2 adsorption involves chemisorption on oxygen-containing functional groups and physical adsorption, facilitated by the high specific surface area and pore volume of the biochar. Furthermore, the rich mineral content in B-WSU biochar explains its high adsorption capacity, demonstrating the potential for valorization of waste materials in the circular economy. Full article
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15 pages, 1621 KiB  
Article
Revisiting the Effect of the Resistance to Gas Accumulation in Constant Volume Systems on the Membrane Time Lag
by Peter Jr. Leszczynski, Siamak Lashkari and Boguslaw Kruczek
Membranes 2024, 14(8), 167; https://doi.org/10.3390/membranes14080167 (registering DOI) - 30 Jul 2024
Viewed by 65
Abstract
The time-lag method is commonly used to determine membrane permeability, diffusivity and solubility in a single gas permeation experiment in a constant volume system. An unwritten assumption on which this method relies is that there is no resistance to gas accumulation in the [...] Read more.
The time-lag method is commonly used to determine membrane permeability, diffusivity and solubility in a single gas permeation experiment in a constant volume system. An unwritten assumption on which this method relies is that there is no resistance to gas accumulation in the downstream receiver of the system. However, this is not the case, even with the specially designed receiver used in this study when, in addition to tubing, the receiver utilizes an additional accumulation tank. The resistance to gas accumulation originates from a finite diffusivity (Knudsen diffusion) of gases in tubing, which are magnified by “resistance-free” accumulation tank(s). As a result of the resistance to gas accumulation, the time lag of the membrane is underestimated, which leads to an overestimation of gas diffusivity in the membrane. The experimentally predicted resistances in different configurations of the receiver, expressed by the difference in the time lag at two different receiver locations, were several times greater than the theoretically predicted values. A high molecular PPO membrane was used to demonstrate this effect. The time lags measured at different locations differed by as much as 30%. The diffusivity of nitrogen in a PPO of 4.04 × 10−12 m2/s determined at the optimum configuration of the receiver is at least 50% lower than the literature-reported values. Full article
(This article belongs to the Section Membrane Fabrication and Characterization)
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19 pages, 43879 KiB  
Article
3D Data Processing and Entropy Reduction for Reconstruction from Low-Resolution Spatial Coordinate Clouds in a Technical Vision System
by Ivan Y. Alba Corpus, Wendy Flores-Fuentes, Oleg Sergiyenko, Julio C. Rodríguez-Quiñonez, Jesús E. Miranda-Vega, Wendy Garcia-González and José A. Núñez-López
Entropy 2024, 26(8), 646; https://doi.org/10.3390/e26080646 (registering DOI) - 30 Jul 2024
Viewed by 70
Abstract
This paper proposes an advancement in the application of a Technical Vision System (TVS), which integrates a laser scanning mechanism with a single light sensor to measure 3D spatial coordinates. In this application, the system is used to scan and digitalize objects using [...] Read more.
This paper proposes an advancement in the application of a Technical Vision System (TVS), which integrates a laser scanning mechanism with a single light sensor to measure 3D spatial coordinates. In this application, the system is used to scan and digitalize objects using a rotating table to explore the potential of the system for 3D scanning at reduced resolutions. The experiments undertaken searched for optimal scanning windows and used statistical data filtering techniques and regression models to find a method to generate a 3D scan that was still recognizable with the least amount of 3D points, balancing the number of points scanned and time, while at the same time reducing effects caused by the particularities of the TVS, such as noise and entropy in the form of natural distortion in the resulting scans. The evaluation of the experimentation results uses 3D point registration methods, joining multiple faces from the original volume scanned by the TVS and aligning it to the ground truth model point clouds, which are based on a commercial 3D camera to verify that the reconstructed 3D model retains substantial detail from the original object. This research finds it is possible to reconstruct sufficiently detailed 3D models obtained from the TVS, which contain coarsely scanned data or scans that initially lack high definition or are too noisy. Full article
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20 pages, 7443 KiB  
Article
Interactions between Inhibitors and 5-Lipoxygenase: Insights from Gaussian Accelerated Molecular Dynamics and Markov State Models
by Yuyang Liu, Kaiyu Wang, Fuyan Cao, Nan Gao and Wannan Li
Int. J. Mol. Sci. 2024, 25(15), 8295; https://doi.org/10.3390/ijms25158295 (registering DOI) - 30 Jul 2024
Viewed by 153
Abstract
Inflammation is a protective stress response triggered by external stimuli, with 5-lipoxygenase (5LOX) playing a pivotal role as a potent mediator of the leukotriene (Lts) inflammatory pathway. Nordihydroguaiaretic acid (NDGA) functions as a natural orthosteric inhibitor of 5LOX, while 3-acetyl-11-keto-β-boswellic acid (AKBA) acts [...] Read more.
Inflammation is a protective stress response triggered by external stimuli, with 5-lipoxygenase (5LOX) playing a pivotal role as a potent mediator of the leukotriene (Lts) inflammatory pathway. Nordihydroguaiaretic acid (NDGA) functions as a natural orthosteric inhibitor of 5LOX, while 3-acetyl-11-keto-β-boswellic acid (AKBA) acts as a natural allosteric inhibitor targeting 5LOX. However, the precise mechanisms of inhibition have remained unclear. In this study, Gaussian accelerated molecular dynamics (GaMD) simulation was employed to elucidate the inhibitory mechanisms of NDGA and AKBA on 5LOX. It was found that the orthosteric inhibitor NDGA was tightly bound in the protein’s active pocket, occupying the active site and inhibiting the catalytic activity of the 5LOX enzyme through competitive inhibition. The binding of the allosteric inhibitor AKBA induced significant changes at the distal active site, leading to a conformational shift of residues 168–173 from a loop to an α-helix and significant negative correlated motions between residues 285–290 and 375–400, reducing the distance between these segments. In the simulation, the volume of the active cavity in the stable conformation of the protein was reduced, hindering the substrate’s entry into the active cavity and, thereby, inhibiting protein activity through allosteric effects. Ultimately, Markov state models (MSM) were used to identify and classify the metastable states of proteins, revealing the transition times between different conformational states. In summary, this study provides theoretical insights into the inhibition mechanisms of 5LOX by AKBA and NDGA, offering new perspectives for the development of novel inhibitors specifically targeting 5LOX, with potential implications for anti-inflammatory drug development. Full article
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20 pages, 4042 KiB  
Article
Modeling of the Time-Dependent H2 Emission and Equilibrium Time in H2-Enriched Polymers with Cylindrical, Spherical and Sheet Shapes and Comparisons with Experimental Investigations
by Jae Kap Jung, Ji Hun Lee, Jae Yeong Park and Sang Koo Jeon
Polymers 2024, 16(15), 2158; https://doi.org/10.3390/polym16152158 (registering DOI) - 29 Jul 2024
Viewed by 185
Abstract
Time-dependent emitted H2 content modeling via a reliable diffusion analysis program was performed for H2-enriched polymers under high pressure. Here, the emitted hydrogen concentration versus elapsed time was obtained at different diffusivities and volume dimensions for cylinder-, sphere- and sheet-shaped [...] Read more.
Time-dependent emitted H2 content modeling via a reliable diffusion analysis program was performed for H2-enriched polymers under high pressure. Here, the emitted hydrogen concentration versus elapsed time was obtained at different diffusivities and volume dimensions for cylinder-, sphere- and sheet-shaped specimens. The desorption equilibrium time, defined as the time when the H2 emission content is nearly saturated, was an essential factor for determining the periodic cyclic testing and high-pressure H2 exposure effect. The equilibrium time in the desorption process was modeled. The equilibrium time revealed an exponential growth behavior with respect to the squared thickness and the squared diameter of the cylinder--shaped specimen, while it was proportional to the squared diameter for the sphere-shaped specimen and to the squared thickness for the sheet-shaped specimen. Linear relationships between the reciprocal equilibrium time and diffusivity were found for all shaped polymers. The modeling results were confirmed by analysis of the solutions using Fick’s second diffusion law and were consistent with the experimental investigations. Numerical modeling provides a useful tool for predicting the time-dependent emitted H2 behavior and desorption equilibrium time. With a known diffusivity, a complicated time-dependent emitted H2 behavior with a multi-exponential form of an infinite series could also be predicted for the three shaped samples using a diffusion analysis program. Full article
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