Advanced Theory and Simulations最新文献

{"title":"Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS-1D","authors":"Prasun Kumar, Ranbir Singh","doi":"10.1002/adts.202501499","DOIUrl":"https://doi.org/10.1002/adts.202501499","url":null,"abstract":"Indoor bifacial photovoltaics (i-BPVs) have drawn a lot of interest as a possible option for efficiently absorbing light from artificial indoor light sources. Comparing other emerging PV technologies, perovskite-based i-BPVs (i-BPPVs) have shown superior device performance under artificial light sources with affordable fabrication cost. Nonetheless, designing i-BPPVs to efficiently harvest energy from indoor light sources remains both challenging and attractive research field. This study mainly focuses on the simulation of i-BPPVs, aiming to optimize their performance under various ideal and non-ideal conditions using SCAPS-1D. The effects of various parameters such as series and shunt resistance, perovskite layer thickness, interfacial defects, irradiance power, and temperature are investigated under indoor light environments. Designed bifacial architecture Glass/ITO/SnO₂/MAFAPbI₃/Spiro-OMeTAD/ITO have shown power conversion efficiencies (PCE) of 33.74% and 23.45%, when exposed from top- and bottom-sides, respectively, employing nearly realistic operating conditions. The outcomes of this simulation study provide crucial insights into the design and development of next-generation i-BPPVs, opening the door to more efficient and sustainable indoor energy harvesting options.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145117183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predictive Modeling of Bacteria-Based Nanonetwork Performance Using Simulation-Driven Machine Learning and Genetic Algorithm Optimization","authors":"Mustafa Ozan Duman, Ibrahim Isik, Mehmet Bilal Er, Mehmet Emin Tagluk, Esme Isik","doi":"10.1002/adts.202501275","DOIUrl":"https://doi.org/10.1002/adts.202501275","url":null,"abstract":"Bacteria-based nanonetwork (BN) offers a biologically inspired solution for enabling information exchange between nanomachines (NMs) in environments where traditional communication methods are ineffective. This study presents a 2D simulation model of a BN system that captures the chemotactic behavior of a single <i>Escherichia coli</i> (<i>E. coli</i>) bacterium navigating from a transmitter (TX) toward a receiver (RX) under varying environmental conditions. Key parameters, which are chemoattractant release rate (<i>Q</i>), TX-RX distance (<i>d</i>), and bacterial lifespan (<span data-altimg=\"/cms/asset/ab54f192-1340-42bd-bd6d-dadc5e52a6da/adts70141-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts70141-math-0001.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,10\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"t Subscript d e a t h\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"11\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"1,2,3,4,5\" data-semantic-content=\"6,7,8,9\" data-semantic- data-semantic-parent=\"11\" data-semantic-role=\"implicit\" data-semantic-type=\"infixop\" size=\"s\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"10\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"10\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"10\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifie","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"17 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145117185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing Energy Efficiency and Battery Lifetime in Cardiac Implantable Devices using Optimized RNN-LSTM","authors":"Subramanian Nagakumararaj, Selvaraj Baskar","doi":"10.1002/adts.202401383","DOIUrl":"https://doi.org/10.1002/adts.202401383","url":null,"abstract":"Cardiac implanted electronic devices (CIEDs) help in elderly people who suffer from critical heart disorders. Patients who suffer from this condition are put at risk by several surgical treatments required to replace the batteries in CIEDs. To extract the ideal feature extraction and classification of Electrocardiogram (ECG) signals from CIED records, the proposed methodology uses a Recurrent Neural Network (RNN) along with a Long Short-Term Memory (LSTM) classifier. This research work aims to solve this issue by providing a novel technique intended to improve the battery life, longevity, and energy efficiency of CIEDs. Moreover, the noise in the recorded ECG data is considerably reduced by the Empirical Mode Decomposition (EMD). A novel integrated optimization approach that combines the Nesterov Accelerated Gradient (NAG) algorithm and Particle Harmonic Search (PHS) is deployed to improve constraints of the RNN-LSTM model. The hybrid PHS-NAG algorithm combines the generic outcomes of PHS's global search capabilities with NAG's local optimization advantages. MATLAB is used for the assessment of the formulated method's performance in improving CIED energy efficiency and extending battery life. The comparative outcomes clearly indicate that the RNN-LSTM model gets 94.5% accuracy and the PHS-NAG technique achieves 98.3% efficiency, which proves the effectiveness of the proposed methodology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"73 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145084002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Obtaining Orthogonal Thermal Conductivity Components from Anisotropic Thin Films Using the Pseudo Steady-State 3ω Method","authors":"José F. Serrano-Claumarchirant, Kaltrina Rahmani, Pauline Kasongo-Ntumba, Thibault Degousée, Oliver Fenwick","doi":"10.1002/adts.202500788","DOIUrl":"https://doi.org/10.1002/adts.202500788","url":null,"abstract":"Directional characterization of thermal conductivity is essential for the development of technologies, including electronic devices, as it allows for the optimization of heat management. With the miniaturisation of electronics, thin films of materials a few nanometres to a few microns thick are commonly used. Only a few methods exist to measure the orthogonal in-plane components of thermal conductivity in anisotropic films, and one that has recently been demonstrated is the pseudo steady-state 3ω method. In this work, a computational model of pseudo steady-state 3ω measurement chips has been developed and evaluated. Thin films of an anisotropic material are modeled with respect to the measurement of in-plane thermal conductivity in orthogonal directions. Through modeling the measurement of an anisotropic polymer film, it is found that this method can be remarkably accurate in obtaining the orthogonal components of thermal conductivity. The measurement error, caused by heat leakage at the edge of the measurement area, can be as low as 4%. The dependence on material and measurement parameters is discussed, and it is shown that the model can also be used to correct for the heat leakage at the edge of the measurement area.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"18 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145089936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Broadband and High Transmission Metasurface Bandpass Filter Based on Electromagnetic Wave Tunneling and Strong Magnetic Field Coupling for the X-Band Application","authors":"Jingcheng Zhao, Nan Li, Dong Wang, Yongzhi Cheng","doi":"10.1002/adts.202501231","DOIUrl":"https://doi.org/10.1002/adts.202501231","url":null,"abstract":"Spatial spectral filters, also known as frequency-selective surfaces, have consistently been in high demand in the past decades due to their diverse and extensive applications across numerous fields. Here, a design and comprehensive analysis of a broadband, high-transmission metasurface (MS) bandpass filter (BPF) is presented that incorporates an ABA tri-layer structure. Tailored for X-band applications, this BPF utilizes electromagnetic (EM) wave tunneling and strong magnetic field coupling to deliver exceptional performance. The unit cell of the BPF is composed of a square-aperture (SA) situated between two identical layers of four-square-patches (FSPs), sandwiched between dielectric substrates. The experimental results reveal that the designed BPF demonstrates a transmission coefficient exceeding −3 dB within the frequency range of 9.06–11.14 GHz, achieving a relative bandwidth of 20.6%. This performance closely aligns with the predictions obtained from both the equivalent circuit model (ECM) and the finite element method (FEM) simulation, thereby validating the accuracy and effectiveness of the design approach. Additional numerical simulations have verified that the designed BPF exhibits robust performance across a broad range of incident angles, encompassing both transverse electric (TE) and transverse magnetic (TM) polarizations. Given its exceptional transmission characteristics, the proposed MS BPF demonstrates promising potential for X-band radome applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145083951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accelerating Porous Media Flow Simulations With Fourier Neural Operators: An Application to Geologic Storage of CO2","authors":"Anirban Chandra, Marius Koch, Suraj Pawar, Aniruddha Panda, Kamyar Azizzadenesheli, Jeroen Snippe, Faruk O. Alpak, Farah Hariri, Clement Etienam, Pandu Devarakota, Anima Anandkumar, Detlef Hohl","doi":"10.1002/adts.202500747","DOIUrl":"https://doi.org/10.1002/adts.202500747","url":null,"abstract":"This study aims to develop surrogate models to accelerate decision-making processes related to porous media flows, using geologic storage of carbon dioxide (<span data-altimg=\"/cms/asset/fe9d33ec-8e95-4fb7-aed8-413e06185e8c/adts70131-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"4\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts70131-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,3\" data-semantic-content=\"4\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"upper C upper O 2\" data-semantic-type=\"infixop\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"5\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msub data-semantic-children=\"1,2\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts70131:adts70131-math-0001\" display=\"inline\" location=\"graphic/adts70131-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,3\" data-semantic-content=\"4\" data-semantic-role=\"implicit\" data-semantic-speech=\"upper C upper O 2\" data-semantic-type=\"infixop\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\">C</mi><mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"5\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\">⁢</mo><msub data-semantic-=\"\" data-semantic-children=\"1,2\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-se","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145084004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Origin of Strong and Tunable Polarization-Independent Light-Trapping in Asymmetric Silicon Nanostructures","authors":"Vikas Yadav, Adhila T. K., Soumik Siddhanta, Harish C. Barshilia","doi":"10.1002/adts.202501030","DOIUrl":"https://doi.org/10.1002/adts.202501030","url":null,"abstract":"Polarization-independent light trapping is a cornerstone for advancing both solar energy harvesting and spectroscopic technologies. Using finite element method (FEM) simulations, the interplay of geometry, polarization, and leaky mode resonances (LMR) in modulating the absorption and reflection characteristics of different morphologies of silicon nanopillars (SiNPs) is investigated. Here, nanopillars with kinked morphology are introduced, a hybrid design combining features of straight and slanted SiNPs in detail, and demonstrate exceptional polarization insensitivity and superior absorption efficiency. The results reveal that kinked SiNPs outperform their counterparts by sustaining high absorption efficiency across both transverse electric (TE) and transverse magnetic (TM) polarizations, leveraging their structural discontinuities to excite hybridized guided and leaky modes. These modes enhance light trapping by increasing the optical path length and promoting stronger light-matter interactions. Parametric studies further emphasize the critical role of geometric factors in optimizing light absorption, including diameter, inclination angle, and interpillar distance. The kinked SiNPs may be utilized for exceptional performance as light-trapping substrates because of the enhanced localized electric fields in their surroundings that can enhance the signal sensitivity. This enhanced functionality underscores the potential of kinked SiNPs for a variety of uses, from spectroscopy to renewable energy technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145083900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward a Universal Czochralski Growth Model Leveraging Data‐Driven Techniques","authors":"Natasha Dropka, Milena Petkovic, Christiane Frank‐Rotsch, David Linke, Martin Holena","doi":"10.1002/adts.202501159","DOIUrl":"https://doi.org/10.1002/adts.202501159","url":null,"abstract":"The Czochralski (Cz) method is widely employed for growing crystalline semiconductors from low‐vapor‐pressure materials. Although furnace designs vary depending on the material, shared hot‐zone components, such as crucibles, supports, heaters, insulation, and radiation shields‐indicate the potential for a universal Cz furnace model. This study focuses on Cz furnaces that utilize resistance heating. Data‐driven techniques including Decision Trees (DT), Symbolic Regression (SR), Artificial Neural Networks (ANN), and Shapley Additive exPlanations (SHAP) are applied to investigate the relationships between furnace design, process parameters, and crystal quality during bulk crystal growth across a range of materials and scales. DT and SR are employed for their interpretability, ANN for its predictive accuracy, and SHAP to enhance model transparency by quantifying feature importance. The analysis explores the correlation between solid–liquid interface deflection, the Voronkov criterion, and 21 input parameters describing furnace geometry, gas composition, crystal and radiation shield thermophysical properties, and growth conditions. The training dataset consists of 632 computational fluid dynamics (CFD) simulations of Cz growth involving silicon, germanium, gallium antimonide, and indium antimonide. Feature engineering using DTs is performed to reduce input dimensionality. The results demonstrate the feasibility of generating a universal Cz growth model that utilizes machine learning techniques to optimize performance across diverse grown materials, furnace configurations, and production scales.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"221 4 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145078098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermo‐Solutal Dynamics of Electroactive Casson Nanofluid Flow through an Uneven Asymmetric Conduit for Advanced Microfluidic Applications","authors":"M. Ajithkumar","doi":"10.1002/adts.202501148","DOIUrl":"https://doi.org/10.1002/adts.202501148","url":null,"abstract":"Electroosmotic peristaltic transport has gained increasing prominence in microfluidic science owing to its role in diverse technologies such as lab‐on‐a‐chip diagnostics, micro‐scale cooling of electronic components, and targeted nutrient delivery in bioreactors. In this work, a comprehensive theoretical model is developed to explore the coupled influence of electrochemical reactions and double‐diffusion in the mixed‐mode motion of a Casson fluid within a porous, geometrically non‐uniform, and asymmetric microchannel. The formulation incorporates radiative heat transfer, internal heat generation, an oblique magnetic field, thermophoretic motion, and Brownian diffusion. Suitable non‐dimensional parameters are introduced to simplify the governing equations, enabling the derivation of an exact analytical solution for the electric potential, while the homotopy perturbation method is applied to determine velocity, temperature, and concentration profiles. Results show that increasing thermal and solutal Grashof numbers reduces the flow near one wall while enhancing it on the opposite side under electroosmotic conditions, with radiation and thermophoresis exerting significant influence on temperature distribution. Additionally, an increase in the electroosmotic velocity parameter from 1 to 2 leads to a 5.79% rise in the skin‐friction coefficient at the left channel wall. This investigation offers a novel integration of electroactive peristaltic propulsion and magnetohydrodynamic effects in a chemically reactive and radiative framework, delivering insights that can inform the development of high‐performance, energy‐efficient microfluidic systems for applications in medical diagnostics, chemical processing at micro‐scales, and thermal management in miniaturized electronic devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"50 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145071921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Innovative Design and Assessment of Dual‐targeted c‐Met/PARP1 Inhibitors Using Pyridine‐2‐amine Bioisosteres: Scaffold Hopping, Machine Learning, Molecular Docking, Molecular Dynamics, and ADME/T Analysis","authors":"Alireza Poustforoosh, Sonia Sepahi, Maryam Elyasi","doi":"10.1002/adts.202501220","DOIUrl":"https://doi.org/10.1002/adts.202501220","url":null,"abstract":"Developing new strategies is essential to overcome the growing resistance to PARP1 and c‐Met inhibitors; dual‐targeted compounds offer promising therapeutic potential. Scaffold hopping is used to create inhibitors targeting both c‐Met and PARP1. The active functional groups of crizotinib and olaparib are utilized while incorporating pyridine‐2‐amine bioisosteres as the cores. The designed compounds are screened against the binding sites of the targets, and machine learning (ML) models are then developed to evaluate the screened molecules. The final molecules are subsequently assessed through ADME/T analysis, molecular dynamics (MD) simulations, and binding free energy calculation. ≈500 newly designed inhibitors are generated, among which six compounds are recognized as hit compounds based on their binding affinity to c‐Met and PARP1. The activity of the compounds is assessed against c‐Met and PARP1 using ML, leading to the selection of optimized‐compound 2 (OC2) ((R)‐1‐(2,6‐dichloro‐3‐fluorophenyl)ethyl((2‐amino‐3‐((S)‐aminofluoromethoxy)‐5‐((3‐carbamoyl‐4‐fluorophenyl)amino)pyridin‐4‐yl)methyl)(methyl)carbamate) and OC3 (2‐amino‐6‐methyl‐3‐(((4‐oxo‐3,4‐dihydrophthalazin‐1‐yl)oxy)methyl)‐1‐((1‐(piperidin‐1‐ium‐4‐yl)‐1H‐pyrazol‐4‐yl)methyl)pyridin‐1‐ium) as the most promising candidates for subsequent evaluation through ADME/T analysis. Based on the results, OC2 and OC3 are the promising drug candidates because they can be dual‐targeted inhibitors for c‐Met and PARP1 by specifically targeting vital residues in their binding sites. Further research is necessary for these compounds using both in vitro and in vivo methods.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"64 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145071922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}