Computational Fluid Dynamics Simulation and Analysis of Non-Newtonian Drilling Fluid Flow and Cuttings Transport in an Eccentric Annulus by Muhammad Ahsan, Shah Fahad, Muhammad Shoaib Butt

Subjects: “…computational fluid dynamics simulation…”
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Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics sim... by Zefang Huang, Yuankai Hong, Yiqun Cui, Huiying Guo, Yan Long, Jinshao Ye

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach by Alireza Nakhaei, Heidar Raissi, Maryam Alaei, Farzaneh Farzad

Subjects: “…Classical molecular dynamics simulation…”
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Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning by Baerlike Wujieti, Mingtian Hao, Erxia Liu, Luqi Zhou, Huanchao Wang, Yu Zhang, Wei Cui, Bozhen Chen

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New Algorithm of Tooth Profile Shift Coefficient of Hy-Vo Silent Chain based on Meshing Variation by Lichi An, Yabing Cheng, Wang Gao, Yang Li, Xinyue Li

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Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach by Mohammad Sadegh Sadeghi Googheri, Davide Campagnol, Paolo Ugo, Samira Hozhabr Araghi, Najmeh Karimian

Subjects: “…molecular dynamics simulations…”
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Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries by Hiroaki Tatsumi, C.R. Kao, Hiroshi Nishikawa

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Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
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HA198 mutations in H9N2 avian influenza: molecular dynamics insights into receptor binding by Rui Zhu, Rui Zhu, Rui Zhu, Jie Wu, Ruiying Chen, Mo Zhou, Mo Zhou, Mo Zhou, Shinuo Cao, Shinuo Cao, Shinuo Cao, Zhi Wu, Zhi Wu, Zhi Wu, Ligang Wang, Lei Zhang, Shanyuan Zhu, Shanyuan Zhu, Shanyuan Zhu

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Leveraging Non-Covalent Adaptable Networks to Stabilize Drug-Polymer Systems in Supersaturated Solutions: A Computational and Experimental Approach by Arif Budiman, Taufik Muhammad Fakih, Sandra Megantara, Muchtaridi Muchtaridi, Diah Lia Aulifa

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A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx) by Ali Bina, Heidar Raissi

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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach by Shabir Ahmad Ganai, Suma Mohan, Shahid Ahmad Padder

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Synthesis of polyfarnesene based on aqueous free-radical polymerization and molecular dynamics simulation of its properties by WU Ming-li, JIANG Jing, WANG Xiao-yu, WANG Can-cai, WANG Qing-fu, CAO Lan?鄢

Subjects: “…polyfarnesene， water phase free radical polymerization，crosslinking agent， molecular dynamics simulation， glass transition temperature，mechanical property ，…”
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Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations by Nisarg Rana, Priyanka Solanki, Rukmankesh Mehra, Anu Manhas

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pH‐Dependent Assembly and Stability of Toll‐Like Receptor 3/dsRNA Signaling Complex: Insights from Constant pH Molecular Dynamics and Metadynamics Simulations by Penghui Li, Mingsong Shi, Yibo Wang, Qiong Liu, Xiubo Du, Xiaohui Wang

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Design, Expression, and Inhibitory Effects of Antagonistic Single-Chain Platelet-Derived Growth Factor on Lung Cancer Cells by Salim Alhafyan

Subjects: “…: platelet-derived growth factor; pdgf; antagonist; cancer; molecular dynamics simulation; receptor dimerization; escherichia coli expression; mtt assay.…”
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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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Based on theoretical design simultaneous analysis of multiple neonicotinoid pesticides in beeswax by deep eutectic solvents extraction combined with UHPLC-MS/MS by Guodong Mu, Sha Yan, Fei Pan, Haitao Xu, Xu Jing, Xiaofeng Xue

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