The molecular dynamics study of the thermal behavior of argon flow in a nanochannel with changes in nanochannel cross-section by Reza Karimi, Ali Marzban, Davood Toghraie

Subjects: “…Molecular dynamics…”
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Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications by Aditya Venkatraman, Mark A. Wilson, David Montes de Oca Zapiain

“…Abstract Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. …”
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Synthesis, Molecular Docking, Molecular Dynamic Simulation Studies, and Antitubercular Activity Evaluation of Substituted Benzimidazole Derivatives by Shankar Thapa, Mahalakshmi Suresha Biradar, Shachindra L. Nargund, Iqrar Ahmad, Mohit Agrawal, Harun Patel, Ashish Lamsal

“…This study focuses on conducting a thorough investigation into the synthesis, evaluation of anti-Tb activity, molecular docking, and molecular dynamic simulation of substituted benzimidazole derivatives. …”
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Simulation of Surface Segregation in Nanoparticles of Pt-Pd Alloys by Jose Brito Correia, Ana Isabel de Sá

Subjects: “…molecular dynamics…”
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Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones by Fahmida Akhter, Sumita Saznin Marufa, S. M. Anyet Ullah Shohag, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

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Design and structure of overlapping regions in PCA via deep learning by Yan Zheng, Xi-Chen Cui, Fei Guo, Ming-Liang Dou, Ze-Xiong Xie, Ying-Jin Yuan

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Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

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Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach by Sk Injamamul Islam, Sheikh Sunzid Ahmed, Sarower Mahfuj, Gunjan Das, Md. Mohaimenul Islam Tareq, Mazen Almehmadi, Mamdouh Allahyani, Naif Alsiwiehri, Partha Biswas, Md. Nazmul Hasan, Foysal Ahammad

“…All of the leading candidates had positive characteristics in terms of pharmacokinetics, pharmacodynamics, and toxicity. The molecular dynamics simulation of the apoprotein, control drug, and lead compounds revealed the superior structural stability and uniformity of the main drug candidates. …”
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Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics by Mohammad A. Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Justin Legleiter, Peng Li, Blake Mertz, Stephen J. Valentine

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Diffusion and Friction Dynamics of Probe Molecules in Liquid n-Alkane Systems: A Molecular Dynamics Simulation Study by Song Hi Lee

“…We present a molecular dynamics simulation study of the probe diffusion and friction dynamics of Lennard-Jones particles in a series of liquid n-alkane systems from C12 up to C400 at 318 K, 418 K, 518 K, and 618 K, to investigate the power law dependence of self-diffusion of polymer liquids on their molecular weights. …”
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Transmembrane Prostate Androgen-Induced Protein 1 Molecular Modeling and Refinement Using Coarse-Grained Molecular Dynamics by Imam Adi Wicaksono, Wanda Destiarani, Shidqi Fajri Romadhon, Bagas Adi Prasetya Nugraha, Muhammad Yusuf, Tiana Milanda, Riezki Amalia

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Molecular Dynamics-Based Two-Dimensional Simulation of Powder Bed Additive Manufacturing Process for Unimodal and Bimodal Systems by Yeasir Mohammad Akib, Ehsan Marzbanrad, Farid Ahmed

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Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations by Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, Xing-Qiu Chen

“…Here, we discover a kinetically favorable in-plane nucleated layer-by-layer transformation mechanism through metadynamics and large-scale molecular dynamics simulations. This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. …”
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Quantum Molecular Dynamics Approach to Understanding Interactions in Betaine Chloride and Amino Acid Natural Deep Eutectic Solvents by Eudes Eterno Fileti, Henrique de Araujo Chagas, Guilherme Colherinhas, Thaciana Malaspina

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Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing by Ping Yang, Huaming Zhang, Tianxin Luan, Ye Jin

“…This study employs molecular dynamics simulations to analyze the crystal structure, lattice rotation, dislocations, twinning, shear strain, and volumetric strain in three copper workpieces during the equal channel angular pressing (ECAP) process. …”
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Influence of Different Types of Emulsifiers on Properties of Emulsified Asphalt Binder and Its Evaporation Residue by Molecular Dynamics Simulation by Ying-feng Wu, Xin Qu

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Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation by Chandrabhan Seniya, Ghulam Jilani Khan, Kuldeep Uchadia

“…Molecular docking of 500 herbal compounds, against AChE, was performed using Autodock 4.2 as per the standard protocols. Molecular dynamics simulations have also been carried out to check stability of binding complex in water for 1000 ps. …”
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Molecular dynamics simulation of temperature and concentration distribution at liquid-gas interface during liquid air storage process by Zhanping You, Menghan Cheng, Changjie Ma, Yufei Xiao, Xuemin Zhao, Camila Barreneche, Xiaohui She

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Molecular dynamics simulation of film water thickness and properties at different interfaces in partially saturated frozen soil systems by Shuting Ji, Sergio Andres Galindo Torres, Jinfeng Chen, Liang Lei, Ling Li

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Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study by Yarkın A. Çetin, Laura Escorihuela, Benjamí Martorell, Francesc Serratosa

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