Interactive Simulation Research Articles

A hybrid quantum computing pipeline for real world drug discovery

Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of quantum computing for drug discovery has primarily been limited to proof-of-concept studies, which often fail to capture the intricacies of real-world drug development challenges. In this study, we diverge from conventional investigations by developing a hybrid quantum computing pipeline tailored to address genuine drug design problems. Our approach underscores the application of quantum computation in drug discovery and propels it towards more scalable system. We specifically construct our versatile quantum computing pipeline to address two critical tasks in drug discovery: the precise determination of Gibbs free energy profiles for prodrug activation involving covalent bond cleavage, and the accurate simulation of covalent bond interactions. This work serves as a pioneering effort in benchmarking quantum computing against veritable scenarios encountered in drug design, especially the covalent bonding issue present in both of the case studies, thereby transitioning from theoretical models to tangible applications. Our results demonstrate the potential of a quantum computing pipeline for integration into real world drug design workflows.

Depth perception optimization of mixed reality simulation systems based on multiple‐cue fusion

AbstractMixed reality technology can be applied to simulation training, improve surgical performance, enhance 3D game experience, and so on, attracting extensive attention of researchers. The perception of the user about head‐mounted display MR using HoloLens is critical, especially for precision applications such as virtual hoisting. Designing and adding appropriate depth cues in MR scenes is an effective way to improve users' depth perception. In this study, taking virtual hoisting training system as an example, the depth perception strategy of multi‐cue fusion is proposed to improve the perception effect. Based on the mechanism of human depth perception, five kinds of depth cues are designed. The depth perception effect of adding single cue is studied by perceptual matching experiment. Based on the principle of fuzzy clustering, a multiple‐cue comprehensive depth optimization strategy on viewing distance scale is proposed. Finally, the perceptual matching results demonstrate the effectiveness of the multi‐cue fusion strategy, and the average error is reduced by 20.68% compared with the single‐cue strategy, which can significantly improve the spatial depth perception. This research can provide a reference for improving users' depth perception in interactive MR simulation systems.

Structure-dependent capacity of procyanidin dimers to inhibit inflammation-induced barrier dysfunction in a cell model of intestinal epithelium

Diet is of major importance in modulating intestinal inflammation, as the gastrointestinal tract is directly exposed to high concentrations of dietary components. Procyanidins are flavan-3-ol oligomers abundant in fruits and vegetables. Although with limited or no intestinal absorption, they can have GI health benefits which can promote overall health. We previously observed that epicatechin gallate (ECG) and epigallocatechin gallate (EGCG) dimers inhibit in vitro colorectal cancer cell proliferation and invasiveness. Inflammation-mediated intestinal barrier permeabilization can result in a chronic inflammatory condition and promote colorectal cancer onset/progression. Thus, this study investigated the structure-dependent capacity of ECG, EGCG and (−)-epicatechin (EC) dimers to inhibit tumor necrosis factor alpha (TNFα)-induced inflammation, oxidative stress, and loss of barrier integrity in Caco-2 cells differentiated into an intestinal epithelial cell monolayer. Cells were incubated with TNFα (10 ng/ml), in the absence/presence of ECG, EGCG and EC dimers. The three dimers inhibited TNFα-mediated Caco-2 cell monolayer permeabilization, modulating events involved in the loss of barrier function and inflammation, i.e. decreased tight junction protein levels; increased matrix metalloproteinases expression and activity; increased NADPH oxidase expression and oxidant production; activation of the NF-κB and ERK1/2 pathways and downstream events leading to tight junction opening. For some of these mechanisms, the galloylated ECG and EGCG dimers had stronger protective potency than the non-galloylated EC dimer. These differences could be due to differential membrane interactions as pointed out by molecular dynamics simulation of procyanidin dimers-cell membrane interactions and/or by differential interactions with NOX1. Results show that dimeric procyanidins, although poorly absorbed, can promote health by alleviating intestinal inflammation, oxidative stress and barrier permeabilization.

An interactive simulation of control and coordination strategies for swarms of autonomous construction robots

An interactive simulation of control and coordination strategies for swarms of autonomous construction robots

Quantum chemical simulation of epirubicin interaction with fullerene and carbon graphene-like plane

Quantum chemical simulation of epirubicin interaction with fullerene and carbon graphene-like plane

Interactive Path Editing and Simulation System for Motion Planning and Control of a Collaborative Robot

Robots in hazardous environments demand precise and advanced motion control, making extensive simulations crucial for verifying the safety of motion planning. This paper presents a simulation system that enables interactive path editing, allowing for motion planning in a simulated collaborative robot environment and its real-world application. The system includes a simulation host, a control board, and a robot. Unity 3D on a Windows platform provides the simulation environment, while a virtual Linux environment runs ROS2 for execution. Unity sends edited motion paths to ROS2 using the Unity ROS TCP Connector package. The ROS2 MoveIt framework generates trajectories, which are synchronized back to Unity for simulation and real-world validation. To control the six-axis Indy7 collaborative robot, we used the MIO5272 embedded board as an EtherCAT master. Verified trajectories are sent to the target board, synchronizing the robot with the simulation in position and speed. Data are relayed from the host to the MIO5272 using ROS2 and the Data Distribution Service (DDS) to control the robot via EtherCAT communication. The system enables direct simulation and control of various trajectories for robots in hazardous environments. It represents a major advancement by providing safe and optimized trajectories through efficient motion planning and repeated simulations, offering a clear improvement over traditional time-consuming and error-prone teach pendant methods.

Molecular dynamics simulation of atomic interaction between mediator protein of human prostate cancer and Fe/C720 buckyballs-statin structures

Molecular dynamics simulation of atomic interaction between mediator protein of human prostate cancer and Fe/C720 buckyballs-statin structures

Advancing Critical Thinking Abilities in Education: Crafting Technology-Infused Learning Models

The article explores the advancement of critical thinking abilities in education through the development of technology-infused learning models. In response to the evolving landscape of education, this study aims to enhance critical thinking skills by leveraging technology as an integral component of pedagogical approaches. The research employs a qualitative research design, utilizing interviews, document analysis, and case studies to gain a comprehensive understanding of the impact of technology on critical thinking development. The participants include educators, students, and education technology experts, ensuring diverse perspectives in the analysis. The findings reveal that the integration of technology into learning models significantly contributes to the cultivation of critical thinking skills. Interactive simulations, collaborative online platforms, and personalized learning modules emerged as effective tools for fostering analytical thinking, problem-solving, and creativity. The study also underscores the importance of teacher training and support in effectively incorporating technology into the curriculum. Additionally, the research identifies potential challenges, such as access disparities and technological literacy gaps, which warrant attention for equitable implementation. The implications of this study extend to educational policymakers, institutions, and educators seeking to optimize technology's potential for enhancing critical thinking abilities. The crafted technology-infused learning models offer a pathway to align education with the demands of the digital era, empowering learners with the skills necessary for active and informed engagement in an ever-changing world.

Influence of Simulation and Interactivity on Human Perceptions of a Robot During Navigation Tasks

In Human-Robot Interaction, researchers typically utilize in-person studies to collect subjective perceptions of a robot. In addition, videos of interactions and interactive simulations (where participants control an avatar that interacts with a robot in a virtual world) have been used to quickly collect human feedback at scale. How would human perceptions of robots compare between these methodologies? To investigate this question, we conducted a 2x2 between-subjects study (N=160), which evaluated the effect of the interaction environment (Real vs. Simulated environment) and participants’ interactivity during human-robot encounters (Interactive participation vs. Video observations) on perceptions about a robot (competence, discomfort, social presentation, and social information processing) for the task of navigating in concert with people. We also studied participants’ workload across the experimental conditions. Our results revealed a significant difference in the perceptions of the robot between the real environment and the simulated environment. Furthermore, our results showed differences in human perceptions when people watched a video of an encounter versus taking part in the encounter. Finally, we found that simulated interactions and videos of the simulated encounter resulted in a higher workload than real-world encounters and videos thereof. Our results suggest that findings from video and simulation methodologies may not always translate to real-world human-robot interactions. In order to allow practitioners to leverage learnings from this study and future researchers to expand our knowledge in this area, we provide guidelines for weighing the tradeoffs between different methodologies.

Intercultural Approach to Language Teaching

The intercultural approach to language teaching aims to develop intercultural communicative competence on the part of the learners. This study 'Intercultural Approach to Language Teaching' primarily aims to explore the significance of the intercultural approach to language teaching. Additionally, it discusses the various components of intercultural communicative competence. Similarly, it offers some insights on the role of teachers and students in intercultural approach to language teaching, and strategies or modes of assessing the learners' intercultural communicative competence. The study reveals that because of the unrealistic, utopian, constrained, and decontextualized nature of communicative competence, learners need to develop intercultural communicative competence to learn the language effectively in cross-cultural settings. It was also found that closed and open-ended questions, individual and interactive activities, dialogues, interviews, presentations, demonstrations, poster sessions, simulations, role plays, self-evaluation reports, portfolios, and observation checklists are the major activities that help the teachers to assess their learners' intercultural communicative competence and to enable learners to preserve, exchange and respect each other's cultures in cross-cultural settings.

Efektifitas Penggunaan Media Audiovisual pada Pembelajaran Anatomi Tubuh Manusia di Tingkat Sekolah

This research examines the effectiveness of using audiovisual media in teaching human anatomy at school level. The literature review was carried out by analyzing various trusted sources, such as scientific journals, books and online articles. The research results showed that the application of audiovisual media was proven to increase students' understanding and learning achievement in human anatomy subjects. The most effective audiovisual media are animated videos, 3D anatomical images, and interactive simulations. Appropriate use of audiovisual media helps students understand the structure and function of the human body better. Conclusion: Audiovisual media is an effective learning strategy to improve students' understanding and learning achievement in human anatomy subjects. Teachers need to use appropriate and varied audiovisual media in learning human anatomy to achieve optimal learning outcomes

Modeling the Determination of Wavelength Using a Diffraction Grating in Python

To model a laboratory experiment for determining the wavelength of light using a diffraction grating in Python, it is proposed to use the libraries numpy, matplotlib, and ipywidgets. A simulation is created to model the positions of maxima on the screen. The developed code can be run in an environment that supports ipywidgets, such as Jupyter Notebook, to obtain an interactive simulation for determining the wavelength of light using a diffraction grating. The code includes the following steps: 1. Import the necessary libraries: numpy for numerical calculations, matplotlib for plotting graphs, ipywidgets for creating interactive widgets. 2. Define constants: d - the distance between the slits of the diffraction grating, L - the distance from the grating to the screen. 3. Create the function calculate_maxima to calculate the positions of the maxima. 4. Create the function plot_diffraction_pattern to plot the diffraction pattern. 5. Create interactive widgets: wavelength_slider to change the wavelength of light, order_max_slider to change the maximum order of the interference maxima. 6. Run the interactive simulation, which allows parameters to be adjusted and results to be observed in real-time.

Wave dissipation effect of a new combined breakwater and its protective performance for coastal box girder bridges

Breakwaters play an important role in in mitigating wave-induced damage to marine structures. However, conventional submerged breakwaters often exhibit limited wave dissipation capabilities, while floating breakwaters may lack adequate safety performance. Therefore, this study introduces a novel combined breakwater design aimed at addressing the shortcomings of both traditional types. The proposed breakwater integrates a floating structure with a trapezoidal submerged breakwater via an anchor chain connection. To evaluate its efficacy, numerical simulations of wave interactions with structures were conducted using the OpenFOAM computational fluid dynamics (CFD) software in a two-dimensional (2D) numerical flume. Dynamic mesh technology was employed to simulate the motion of the floating body, and the resulting wave loads on a box girder bridge deck positioned behind the breakwater were analyzed to assess the combined breakwater’s protective capabilities and influencing factors. Analysis of wave heights and loads on the bridge deck revealed that the combined breakwater outperformed traditional submerged breakwaters in terms of wave dissipation. Furthermore, it was observed that the protective efficacy of the combined breakwater was more sensitive to variations in the size of the floating body compared to the submerged structure, and more responsive to changes in wave period than wave height. Leveraging the ability of the floating body to attenuate waves near the surface and the enhanced impact resistance provided by the combined floating and submerged structures, the proposed breakwater offers a promising approach to improving wave attenuation performance and enhancing safety for coastal infrastructure.

Exploring bat-inspired cyclic tryptophan diketopiperazines as ABCB1 Inhibitors

Chemotherapy-induced drug resistance remains a major cause of cancer recurrence and patient mortality. ATP binding cassette subfamily B member 1 (ABCB1) transporter overexpression in tumors contributes to resistance, yet current ABCB1 inhibitors have been unsuccessful in clinical trials. To address this challenge, we propose a new strategy using tryptophan as a lead molecule for developing ABCB1 inhibitors. Our idea stems from our studies on bat cells, as bats have low cancer incidences and high ABCB1 expression. We hypothesized that potential ABCB1 substrates in bats could act as competitive inhibitors in humans. By molecular simulations of ABCB1-substrate interactions, we generated a benzylated Cyclo-tryptophan (C3N-Dbn-Trp2) that inhibits ABCB1 activity with efficacy comparable to or better than the classical inhibitor, verapamil. C3N-Dbn-Trp2 restored chemotherapy sensitivity in drug-resistant human cancer cells with no adverse effect on cell proliferation. Our unique approach presents a promising lead toward developing effective ABCB1 inhibitors to treat drug-resistant cancers.

The relation between aortic morphology and transcatheter aortic heart valve thrombosis: Particle tracing and platelet activation in larger aortic roots with and without neo-sinus

Transcatheter aortic heart valve thrombosis (THVT) affects long-term valve durability, transvalvular pressure gradient and leaflet mobility. In this study, we conduct high-fidelity fluid–structure interaction simulations to perform Lagrangian particle tracing in a generic model with larger aortic diameters (THVT model) with and without neo-sinus which is compared to a model of unaffected TAVI patients (control model). Platelet activation indices are computed for each particle to assess the risk of thrombus formation induced by high shear stresses followed by flow stagnation. Particle tracing indicates that fewer particles contribute to sinus washout of the THVT model with and without neo-sinus compared to the control model (−34.9%/−34.1%). Stagnating particles in the native sinus of the THVT model show higher platelet activation indices than for the control model (+39.6% without neo-sinus, +45.3% with neo-sinus). Highest activation indices are present for particles stagnating in the neo-sinus of the larger aorta representing THVT patients (+80.2% compared to control).This fluid–structure interaction (FSI) study suggests that larger aortas lead to less efficient sinus washout in combination with higher risk of platelet activation among stagnating particles, especially within the neo-sinus. This could explain (a) a higher occurrence of thrombus formation in transcatheter valves compared to surgical valves without neo-sinus and (b) the neo-sinus as the prevalent region for thrombi in TAV. Pre-procedural identification of larger aortic roots could contribute to better risk assessment of patients and improved selection of a patient-specific anti-coagulation therapy.

Augmented Reality Learning Media Application In Computer Networking Courses

In computer network learning, there is still little use of media which has an impact on students' understanding of device material and computer network topology. Augmented Reality (AR) based learning media can answer these problems by providing dynamic visualization and interactive simulations. The research objective is that AR applications can be used to help visualize abstract concepts for understanding and structure of an object model. The development method used is MDLC (Multimedia Development Life Cycle) which consists of six stages, namely concept, design, material collecting, assembly, testing, and distribution. The results of the AR application research show that the value of the learning media application in terms of material is declared valid at 0.85 and in terms of design it is declared valid at 0.86. The AR application was also stated to be very practical, this can be seen from the responses of lecturers and students with the practicality of the learning media application being 87% as seen from ease, motivation, attractiveness, and usefulness. From the results of this research, the AR learning media application is very practical to apply to students, especially in computer networking courses.

STEM activities for heat transfer learning: Integrating simulation, mathematical modeling, and experimental validation in transport phenomena education

This communication showcases teaching strategies implemented in a Transport Phenomena course at the undergraduate level to understand heat transfer by conduction, incorporating elements of STEM education (Science, Technology, Engineering, and Mathematics). The educational proposal focused on designing four STEM Workshops under the design-based research methodology. In the first one, interactive simulations were designed using the PDEtool of MATLAB so that the student could visualize the heat transfer phenomenon using color palettes to build the corresponding isotherms. In the second workshop, a hands-on laboratory kit based on ARDUINO was designed in which the student could experimentally validate the studied phenomenon, while in the third workshop, MATLAB was used to visualize the analytical solution of the heat equation. Finally, in a fourth workshop, a detailed mathematical modeling and simulation of the phenomenon was performed using COMSOL. The didactic strategy was evaluated in groups of Transport Phenomena in 2020 (n=42), 2021 (n=40), 2022 (n=21), and 2023 (n=32) terms for engineering students. Through its application, the students understood the basic concepts of computer-assisted process simulation and improved their skills, allowing the implementation of the B-Learning model in the Transport Phenomena course. In all cases, teaching materials, "ready-to-use" codes, and step-by-step instructions have been provided. Readers are invited to use the tools to contribute their evaluations.

A Potential Surface Warming Regime for Volcanic Super‐Eruptions Through Stratospheric Water Vapor Increases

AbstractLarge volcanic eruptions are known to influence the climate through a variety of mechanisms including aerosol‐forced cooling and warming via emitted CO2. The January 2022 Hunga shallow underwater eruption caused an increase in stratospheric water vapor, and demonstrated how the associated positive radiative forcing can be an important component of an eruption's climate forcing. We present interactive stratospheric aerosol model simulations of super‐volcanic eruptions with a range of SO2 emissions that can produce climate warming through feedback effects produced by a large igneous province (or “flood basalt”) mid‐latitude super‐eruption using Goddard Earth Observing System Chemistry Climate Model climate model simulations. The model experiments suggest total SO2 emissions ≳4,000 Tg/4 Gt generate a multi‐year period of sustained aerosol absorptive local‐heating of the upper troposphere and lower stratosphere and hence produce net climate warming after strong initial cooling. The eruptions produce stratospheric water vapor increases of factors of 8–600. The initiation of these feedbacks within the simulations suggest they could occur for individual stratovolcano eruptions of the scale of the Toba or Tambora eruptions. We note the sensitivity of our results to volcanic sulfate aerosol microphysics and model chemistry.

A PCM-based train post-derailment dynamics model and its application

Understanding post-derailment behaviours is critical and fundamental to preventing derailment escalation and developing containment methods, thereby avoiding catastrophic consequences in a derailment accident. However, modelling and simulating the train post-derailment behaviours is a significant challenge because of the complexity and unpredictability of the train post-derailment contact interaction. This paper presents a novel post-derailment contact model built upon the Polygon Contact Model (PCM), aimed at enabling accurate and efficient simulation of train post-derailment contact interactions. Expanding upon the PCM-based post-derailment contact model, we introduce a framework for simulating train post-derailment behaviours and utilise it to develop a train post-derailment dynamics model that considers complex contact interactions between the bogie and the track structure. Additionally, we introduce a dynamic optimisation method to determine the essential parameters for this model. The feasibility and accuracy of the PCM-based train post-derailment dynamics model have been validated through a comparative study with an actual derailment test. Subsequently, the verified model is used to reproduce different post-derailment scenarios with varying combinations of vehicles and tracks, yielding valuable insight and understanding into the train post-derailment behaviour.

Innovating Physics Education with the Archio Application to Enhance Interest in Learning Archimedes' Law

The main problem in physics education among students is the lack of interest in learning due to monotonous teaching methods such as lectures. Lectures are often considered uninteresting and ineffective. This research aims to assess the effectiveness of a Thunkable-based application named Archio in increasing learning interest. The study uses the 4-D development model (Define, Design, Develop, Disseminate) and was conducted at the end of 2023. The Define stage involved a survey to identify students' learning difficulties, which showed Archimedes' Law as the most difficult material. The Archio application was then designed (Design) and developed (Develop) with features such as learning materials, interactive simulations, quizzes, and reflections. At the Disseminate stage, the application was introduced through posters. The application received scores of 4.30 and 4.20 from expert and student validation results. The validation results indicated that the application is suitable for use with a very good category. The recommendation from this research is further development of the Archio application based on validator feedback to ensure its wider and smoother usage