Computer-aided Design Research Articles

Structural optimization and bioactivity evaluation of 2-(Methylcarbonylamino) thiazole derivatives as novel PDE4B inhibitors

Phosphodiesterase-4 (PDE4) is a protease belonging to the phosphodiesterase family, with a specific function of hydrolyzing intracellular cyclic adenosine monophosphate (cAMP). PDE4 is widely distributed across various human tissues and cells, where it plays a pivotal role in modulating intracellular cAMP levels, particularly in immune and inflammatory cells. Consequently, PDE4 inhibitors have been proven to effectively dampen inflammatory responses in these cells, leading to a reduction in the release of pro-inflammatory factors such as lipid mediators, reactive oxygen species (ROS) hydrolases, cytokines, and chemokines. Despite the considerable interest from both academia and pharmaceutical industries in exploiting this target for drug development, only a handful of PDE4 inhibitors are available in the market. The aim of this study was to identify novel PDE4B inhibitors through a combined approach of computer-aided drug design, synthesis, and activity evaluation. The study implemented three phases of structure optimization from the hit compound MR9, which was previously obtained by virtual screening, with reference to structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches. The optimized compound MR9-302 (PDE4B IC50=2.02±0.2888 μM) exhibited enhanced inhibitory activity compared to MR9.

Leveraging computer-aided design and artificial intelligence to develop a next-generation multi-epitope tuberculosis vaccine candidate

BackgroundTuberculosis (TB) remains a global public health challenge. The existing Bacillus Calmette–Guérin vaccine has limited efficacy in preventing adult pulmonary TB, necessitating the development of new vaccines with improved protective effects. MethodsComputer-aided design and artificial intelligence technologies, combined with bioinformatics and immunoinformatics approaches, were used to design a multi-epitope vaccine (MEV) against TB. Comprehensive bioinformatics analyses were conducted to evaluate the physicochemical properties, spatial structure, immunogenicity, molecular dynamics (MD), and immunological characteristics of the MEV. ResultsWe constructed a MEV, designated ZL12138L, containing 13 helper T lymphocyte epitopes, 12 cytotoxic T lymphocyte epitopes, 8 B-cell epitopes, as well as Toll-like receptor (TLR) agonists and helper peptides. Bioinformatics analyses revealed that ZL12138L should exhibit excellent immunogenicity and antigenicity, with no toxicity or allergenicity, and had potential to induce robust immune responses and high solubility, the immunogenicity score was 4.14449, the antigenicity score was 0.8843, and the immunological score was 0.470. Moreover, ZL12138L showed high population coverage for human leukocyte antigen class I and II alleles, reaching 92.41% and 90.17%, respectively, globally. Molecular docking analysis indicated favorable binding affinity of ZL12138L with TLR-2 and TLR-4, with binding energies of −1173.4 and −1360.5 kcal/mol, respectively. Normal mode analysis and MD simulations indicated the stability and dynamic properties of the vaccine construct. Immune simulation predictions suggested that ZL12138L could effectively activate innate and adaptive immune cells, inducing high levels of Type 1 T helper cell cytokines. ConclusionsThis study provides compelling evidence for ZL12138L as a promising TB vaccine candidate. Future research will focus on experimental validation and further optimization of the vaccine design.

Novel super stack passivation in AlGaN/GaN HEMT for power electronic applications

Abstract A super-stack passivation technique is proposed for an AlGaN/GaN HEMT in order to improve the breakdown voltage and cutoff frequency. The performance of the proposed technique is benchmarked against a conventional GaN HEMT. The analysis and investigation are carried out using Technology Computer-Aided Design (TCAD). The simulation results are validated with experimental data. It is observed that the breakdown voltage of the conventional and proposed devices is 356V and 449V, respectively. In contrast to the conventional device, the breakdown voltage of the proposed device is improved by 21%. This is the manifestation of the suppression of the electric field by the super-stack passivation technique in the proposed device. Furthermore, it is also observed that the Johnson’s figure of merit in the proposed GaN-HEMT is also improved.

IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems society information

IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems society information

IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems publication information

IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems publication information

Optimizing Wing-In-Ground Effect UAVS for Enhanced Search and Rescue Operations: A Comprehensive Review

Abstract: Wing-In-Ground Effect (WIG) Unmanned Aerial Vehicles (UAVs) represent a unique convergence of aerodynamic principles and unmanned systems technology, offering promising solutions for maritime operations. This paper explores the historical development, theoretical foundations, and potential applications of WIG UAVs. The phenomenon of ground effect, which enhances lift and reduces drag when flying close to water surfaces, has been observed since the early 20th century. Soviet engineer Rostislav Alexeyev's pioneering work on the Lun-class ekranoplan in the 1960s demonstrated the viability of WIG technology for military logistics. Advancements in materials science, propulsion systems, and computer-aided design have further refined WIG vehicle performance. The integration of autonomous capabilities has expanded the operational scope of WIG UAVs, enabling missions in challenging maritime environments. The aerodynamic investigation of WIG vehicles reveals the complex interplay between the vehicle's wings and the water surface, leading to enhanced lift-to-drag ratios and improved efficiency. Computational Fluid Dynamics (CFD) simulations and wind tunnel experiments have provided valuable insights into the optimization of WIG UAV designs. The potential applications of WIG UAVs span maritime surveillance, coastal patrolling, search and rescue operations, and cargo transportation. Their ability to collaborate with other unmanned systems, such as aerial drones and surface vessels, enhances overall mission effectiveness. As the demand for sophisticated maritime capabilities grows, the development of WIG UAVs presents a promising frontier for innovation, offering unique solutions to address evolving challenges in maritime security and operational effectiveness

A Novel Triad of Bio-Inspired Design, Digital Fabrication, and Bio-Derived Materials for Personalised Bone Repair.

The emerging paradigm of personalised bone repair embodies a transformative triad comprising bio-inspired design, digital fabrication, and the exploration of innovative materials. The increasing average age of the population, alongside the rising incidence of fractures associated with age-related conditions such as osteoporosis, necessitates the development of customised, efficient, and minimally invasive treatment modalities as alternatives to conventional methods (e.g., autografts, allografts, Ilizarov distraction, and bone fixators) typically employed to promote bone regeneration. A promising innovative technique involves the use of cellularised scaffolds incorporating mesenchymal stem cells (MSCs). The selection of materials-ranging from metals and ceramics to synthetic or natural bio-derived polymers-combined with a design inspired by natural sources (including bone, corals, algae, shells, silk, and plants) facilitates the replication of geometries, architectures, porosities, biodegradation capabilities, and mechanical properties conducive to physiological bone regeneration. To mimic internal structures and geometries for construct customisation, scaffolds can be designed using Computer-aided Design (CAD) and fabricated via 3D-printing techniques. This approach not only enables precise control over external shapes and internal architectures but also accommodates the use of diverse materials that improve biological performance and provide economic advantages. Finally, advanced numerical models are employed to simulate, analyse, and optimise the complex processes involved in personalised bone regeneration, with computational predictions validated against experimental data and in vivo studies to ascertain the model's ability to predict the recovery of bone shape and function.

Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Methods

Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Methods

Application of computer-aided drug design in drug discovery and development: Updating knowledge

Coronavirus (CoV) diseases are widespread throughout the world and have caused considerable socio-economic disruptions. For this reason, efforts have been made to develop a direct or indirect antiviral drugs against these diseases. However, no specific antiviral drug has yet been approved by the Food and Drug Administration (FDA) for CoV infections. Thus, the challenge in discovering therapeutic molecules against these infections remains pertinent. Computer-aided drug design (CADD) is one of the modern techniques for drug discovery and development. It accelerates the process, minimizes costs, and reduces research time. In this article, we present the three CADD approaches, namely structure-based drug discovery (SBDD), ligand-based drug discovery (LBDD) and high-throughput virtual screening (HTVS). The different methods used in these three approaches CADD, such as molecular modelling, target structure analysis, molecular docking, molecular dynamics simulation, pharmacophore modelling, quantitative structure-activity relationship (QSAR), ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) are detailed. In addition, the bioinformatics tools and databases commonly used in these different CADD techniques are also described.

Immediate prosthetic rehabilitation of mandibular Kennedy class Ⅱdentition defect with implant-supported removable partial denture with computer-aided design: a case report

Immediate prosthetic rehabilitation of mandibular Kennedy class Ⅱdentition defect with implant-supported removable partial denture with computer-aided design: a case report

Interpreting Arc and Line Shapes in the Fault Ruptures of the 2016 Mw7.8 Kaikoura, New Zealand and the 2023 Mw7.8 and Mw7.6 East Anatolian Fault, Turkey-Syria Earthquakes: A Theoretical Approach

This study examined the arc and line shapes produced in the fault ruptures of the 2016 Mw7.8 Kaikoura earthquake in New Zealand and the 2023 Mw7.8 and Mw7.6 East Anatolian Fault earthquakes in Turkey-Syria. Theoretical fault mechanisms and physical laws of movement were used to interpret the conceptual geometry of the arc and line shapes, and kinematics force movement. Using computer-aided design (CAD) on the Universal Transverse Mercator (UTM) metric projection, this paper presents earthquake parameters defining the fault geometry, including straight lines and arc shapes with specific measurements such as radius, length, angles, and normal/perpendicular vectors. Comparative analysis revealed distinctions between the two seismic events. Specifically, the Kaikoura earthquake exhibited a smaller normal vector compared to the Turkey-Syria earthquakes. Further interpretation uncovered that the Kaikoura earthquake resulted from pressure exerted by the radius arc vector from both the south-east and north-west, aligning with the continuation of the north-easternmost fault rupture. This suggests that the primary fault vector aligns with the fault trend. In contrast, the Turkey-Syria earthquakes displayed two independent circuit systems. The first event in the Turkiye-Syria rupture underwent an orientation change or bending of about 137 degrees (from N24oE to N68oE). The normal vector of the second earthquake originated from the bending angle of the first earthquake, close to its hypocenter. The rupture of the Kaikoura earthquake followed a lineament orientation of N47oE, forming an approximately 10-km wide corridor, comprising both straight lines and arc shapes.

Optimization of high-entropy alloys (HEAS) for lightweight automotive components: Design, fabrication, and performance enhancement

This paper provides a comprehensive analysis of the integration and optimization of High-Entropy Alloys (HEAs) for automotive applications, emphasizing their potential to enhance vehicle performance through superior strength-to-weight ratios, thermal stability, and corrosion resistance. Drawing on methodologies from life cycle assessments (LCAs) and insights into fuel savings achieved through lightweight design, the study explores the criteria for selecting HEAs, including composition design, thermal stability, and manufacturing compatibility. It highlights the importance of advanced Computer-Aided Design (CAD) and simulation techniques in optimizing HEA components, ensuring they meet the rigorous demands of automotive applications. The paper also examines fabrication techniques such as arc melting, casting, and additive manufacturing, alongside quality control methods like Non-Destructive Testing (NDT) and mechanical performance assessments. Through case studies of HEA-based engine, structural, and safety components, the research demonstrates significant improvements in fuel efficiency, structural integrity, and safety. The discussion extends to future research directions, focusing on cost reduction, new applications in aerospace and defense, and advancements in fabrication techniques. Finally, the paper addresses sustainability considerations, including resource efficiency, recycling, and life cycle analysis, underscoring the potential of HEAs to contribute to both performance enhancement and environmental conservation in the automotive industry.

Concept of Expert Software for Welding of Nodes from Inland Vessels

The structural integrity and safety of the vessels depends significantly on the quality of their welded joints, particularly at specific nodes where high-stress concentrations are common. This research leverages computer-aided design, artificial intelligence and materials science advancements to develop an innovative software tool that integrates expert knowledge, and best practices, for inland vessel welding. The proposed expert software system offers several key features, including the visualization of specific ship nodes, their parameters, as well as the residual stresses and strains that are specific to each node. By integrating these functionalities, the software aims to minimize human error, reduce inspection time, and ultimately improve the overall structural reliability of inland vessels.

Research on the method of digital technology assisted direct resin composite restoration for deep distal caries in mandibular second molars

Objective: To explore the digital design and fabrication technology of personalized restorative matrix for dental filling, and to explore the feasibility of direct resin restoration for deep caries lesions in distal neck of mandibular second molar. Methods: For patients with deep caries lesions in the distal neck of the mandibular second molar who visited the Department of Cariology and Endodontology of Peking University School and Hospital of Stomatology from September 2023 to April 2024, after preparing the cavity and gingival retractor, a three-dimensional intraoral scanner was used to obtain three-dimensional data of the patient's dentition. In the dental restoration computer-aided design software, the inlay function was used to generate the restored tooth morphology. The edge range of the personalized restorative matrix was drawn on the restored model by three-dimensional reverse engineering software to achieve edge sealing effect. The selected edge range data was processed with distal shelling to generate a digital model of a personalized restorative matrix with a thickness of 0.5 mm. A metal three-dimensional printer was used to fabricate the titanium alloy restorative matrix, and its application was completed in 10 clinical cases. The marginal adaptation and retention stability of the personalized restorative matrix were evaluated under a dental microscope, and forming effect evaluation was performed through immediate postoperative periapical radiographs. Results: The preliminary clinical application of the personalized restorative matrix fabricated using digital technology revealed that, in the treatment of 10 affected teeth, rubber dam isolation was successfully ensured, resulting in clinically effective direct resin composite restorations with optimal marginal adaptation and reasonable contours. Immediate postoperative periapical radiographs showed good convexity of the filling body, with no overhangs found. Both marginal adaptation and retention stability met the requirements of clinical treatment. Conclusions: The personalized restorative matrix designed in this study can solve the clinical problems of moisture separation and resin forming in the treatment of deep caries lesions in distal neck of the mandibular second molar, and can achieve stable and reliable adhesive restoration effects.

Application and Effect of Computer-Aided Design in Table Tennis Training

The application of computer technology in the field of sports training is more and more extensive. This paper discusses the application and effect of computer-aided design in table tennis training. More and more automatic control systems which rely on digital model control appear in people’s lives. There is also a lack of introduction of automatic control systems for the training of table tennis players to improve their training efficiency and reaction ability. Therefore, based on an artificial intelligence algorithm, a genetic algorithm is integrated. According to the patting and kicking action of the automatic control system and the camera imaging device, the feature points in the motion process are divided. Based on an artificial intelligence algorithm, feature points are taken as initial values. Through testing, the matrix orthogonality of motion attitude is determined. The influence of computer-aided design on the training effect of table tennis was analyzed. Finally, we will summarize the advantages of computer-aided design in table tennis training and its future development direction.

Development of a Design Procedure Combining Topological Optimization and a Multibody Environment: Application to a Tram Motor Bogie Frame

Nowadays, it is essential to find increasingly rapid and efficient design strategies. This approach becomes crucial in the railway industry, where components must be verified according to multiple reference standards, both structurally and dynamically. In this context, the present research activity aims to develop a fast and effective desin procedure based on European reference standards. The goal was to develop the geometry of a motor bogie frame for a tram vehicle, integrating three fundamental tools for development: finite element simulations and topological structural optimization, a Write Computer Aided Design (CAD) environment, and a multibody environment. Their integration could enhance design accuracy, streamline the traditional design workflow, and support innovation. The optimization process involved the introduction of complex technological constraints, directing the geometry toward production by casting. A tool was developed to automate running dynamics simulations and the output of results for immediate verification of the entire vehicle performance. Finally, the new geometry was tested both structurally and dynamically. The mass was reduced by approximately 7% while ensuring satisfactory mechanical performance. The maximum value of stress was reduced by about 16%. The dynamic performance showed negligible variation, confirming the encouraging outcomes to make this procedure increasingly effective and reliable.

Enhancement of Additive Manufacturing Processes for Thin-Walled Part Production Using Gas Metal Arc Welding (GMAW) with Wavelet Transform

Additive manufacturing encompasses technologies that produce three-dimensional computer-aided design (CAD) models through a layer-by-layer production process. Compared to traditional manufacturing methods, additive manufacturing technologies offer significant advantages in producing intricate components with minimal energy consumption, reduced raw material waste, and shortened production timelines. AM methods based on shielded gas welding have recently piqued the interest of researchers due to their high efficiency and cost-effectiveness in manufacturing critical components. However, one of the most formidable challenges in additive manufacturing methods based on shielded gas welding lies in the irregularity of weld bead height at different points, compromising the precision of components produced using these techniques. In this current research, we aimed to achieve uniform weld heights along the welding path by considering the most influential parameters on weld bead geometry and conducting experimental tests. Input parameters of the process, including nozzle angle, welding speed, wire speed, and voltage, were considered. Simultaneously, image processing and wavelet transform were employed to assess the uniformity of weld bead height. These parameters were applied to produce intricate parts after identifying optimal parameters that yielded the smoothest weld lines. According to the results, the appropriate bead for manufacturing the part was extracted. The results show that the smoothest bead line is achieved in 27 V as the highest level of voltage, at a 90° nozzle position and the maximum wire feed rate. Parts manufactured using this method across different layers exhibited no distortions, and the repeatability of production substantiated the high reliability of this approach for component manufacturing.

Nanosuspension: A Novel Drug Delivery System

It is over past two years ago. It has technology has been developed R& D pharmaceutical business. Nanotechnology is science is deals with the process that occurs at Molecular level and Nanolength scale size, Nano refer to the particle size range is 1- 1000 micrometre. Nano suspension can be used in oral, topical parenteral and pulmonary route of administration of drug delivery, Nano suspension is used in incorporated into ocular inserts and mucoadhesive hydrocele for targeted drug delivery. There are medication candidate is with very high effectiveness. Nanosuspension was prepared by using combination of high speed homogenization (HSH) and media milling (MM),Poligomer( stabilizer)ZIO2 heads ( milling media). Reducing particle size in Nanosuspension is the primary cause of an increase in .Because of their specific qualities, nanosuspension can be used in a variety of dosage forms, including ones that require specialised delivery methods like mucoadhesive hydrogels.The Atomization of the drug discovery process through technologies like computer-aid drug design, combinatorial chemistry, an high-throughput screening is producing a large number of very effective therapeutic candidates. Regrettably, a lot of these potentiate medications are not very soluble in water. This review article describes the physicochemical properties of drug Nanosuspension, preparation methods and; it’s potential clinical advantages.

A programmable platform for probing cell migration and proliferation.

The advent of advanced robotic platforms and workflow automation tools has revolutionized the landscape of biological research, offering unprecedented levels of precision, reproducibility, and versatility in experimental design. In this work, we present an automated and modular workflow for exploring cell behavior in two-dimensional culture systems. By integrating the BioAssemblyBot® (BAB) robotic platform and the BioApps™ workflow automater with live-cell fluorescence microscopy, our workflow facilitates execution and analysis of in vitro migration and proliferation assays. Robotic assistance and automation allow for the precise and reproducible creation of highly customizable cell-free zones (CFZs), or wounds, in cell monolayers and "hands-free," schedulable integration with real-time monitoring systems for cellular dynamics. CFZs are designed as computer-aided design models and recreated in confluent cell layers by the BAB 3D-Bioprinting tool. The dynamics of migration and proliferation are evaluated in individual cells using live-cell fluorescence microscopy and an in-house pipeline for image processing and single-cell tracking. Our robotics-assisted approach outperforms manual scratch assays with enhanced reproducibility, adaptability, and precision. The incorporation of automation further facilitates increased flexibility in wound geometry and allows for many experimental conditions to be analyzed in parallel. Unlike traditional cell migration assays, our workflow offers an adjustable platform that can be tailored to a wide range of applications with high-throughput capability. The key features of this system, including its scalability, versatility, and the ability to maintain a high degree of experimental control, position it as a valuable tool for researchers across various disciplines.

A comparative quantitative assessment of 3D-printed PEKK and PEEK thin meshes in customized alveolar bone augmentation

ObjectiveCustomized nonabsorbable membranes are widely used in severe alveolar bone defects and provide sufficient and precise regenerated bone tissue for subsequent dental implant placement. Although 3D-printed polyetheretherketone (PEEK) meshes have confirmed successful use in clinical cases, the performance of a PEEK mesh is not satisfactory. Compared with PEEK, polyetherketoneketone (PEKK) has better mechanical and processing properties. However, whether PEKK is suitable for making customized membranes remains unclear. The objectives of this study were (1) to evaluate the printing precision, surface characteristics, mechanical characteristics and biocompatibility of the PEKK mesh and (2) to compare the properties of the PEKK and PEEK meshes.Materials and methodsBoth PEKK and PEEK meshes were designed and manufactured via additive manufacturing technology combined with computer-aided design (CAD). The printing precision was evaluated with a high-resolution extraoral scanner. The surface characteristics were evaluated with a contact angle system and three-dimensional optical microscopy. The mechanical characteristics were evaluated via three-point bending tests and tensile tests. The biocompatibility was evaluated with a CCK-8 assay, live/dead viability assay and qRT-PCT.ResultsCompared with the PEEK mesh, the PEKK mesh exhibited better control in terms of the thickness and aperture area. Both the PEKK mesh and the PEEK mesh had a hydrophobic surface, but the PEKK mesh had a smoother surface. Compared with the PEEK mesh, the PEKK mesh has better compression and tensile properties. Both the PEKK mesh and the PEEK mesh had good biocompatibility. The proliferation of cells on the PEKK mesh was slightly lower than that on the PEEK mesh.ConclusionsCompared with PEEK mesh, PEKK mesh has greater printing accuracy, smoother surfaces, better mechanical properties and similar biocompatibility and is expected to be used in the production of customized barrier membranes for the augmentation of severe bone defects. To ensure the stability of the mesh for clinical application, it is best to control the aperture diameter of the PEKK mesh to less than 2 mm with a thickness of 0.2 μm.