Thermal behavior of silica aerogel-paraffin nanocomposites in a nanochannel under varying magnetic fields: A molecular dynamics study by Yi Ru, Ali B.M. Ali, Shahram Babadoust, Rasha Abed Hussein, Mohammed Al-Bahrani, Barno Abdullaeva, Soheil Salahshour, S. Mohammad Sajadi, Sh Esmaeili

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Residue-resolved insights into the stabilization of therapeutic proteins by excipients: A case study of two monoclonal antibodies with arginine and glutamate by Tobias M. Prass, Patrick Garidel, Lars V. Schäfer, Michaela Blech

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Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

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Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

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Synergistic mixture of Parthenium hysterophorus L. extract and potassium iodide as a novel efficient composite inhibitor on steel corrosion in sulfuric acid by Hao Wu, Shuduan Deng, Dandan Shao, Gaofei Wei, Juan Xu, Xianghong Li

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Effect of NH4+ on the hydrothermal formation of calcium sulfate hemihydrate whiskers from fluorogypsum by Jianping Zhu, Qilin Wang, Zuolin Wang, Haixia Liu, Huachun Yang, Surendra P. Shah, Yadong Bian

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Insight into the Microscopic Interactions Among Steam, Non-Condensable Gases, and Heavy Oil in Steam and Gas Push Processes: A Molecular Dynamics Simulation Study by Jiuning Zhou, Xiyan Wang, Xiaofei Sun, Zifei Fan

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Effects of Machining Parameters on Abrasive Flow Machining of Single Crystal γ-TiAl Alloy Based on Molecular Dynamics by Junye Li, Chao Song, Xin Du, Hongcai Xie, Jinghe Zhao, Ying Chen

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Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons by Shuhan Zhao, Zhongyang Luo, Mengxiang Fang, Qinhui Wang, Jianmeng Cen

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Computational design of drug candidates for influenza A virus subtype H1N1 by inhibiting the viral neuraminidase-1 enzyme by Tambunan Usman Sumo Friend, Parikesit Arli Aditya, Dephinto Yonaniko, Sipahutar Feimmy Ruth Pratiwi

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Molecular Dynamics Simulation on Slippage Effect and Injection Capacity With Hydrophobic Nanoparticles Adsorption by Dong Zhang, Yuze Ye, Runnan Zhou, Peng Ye

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C. perfringens enterotoxin-claudin pore complex: Models for structure, mechanism of pore assembly and cation permeability by Santhosh Kumar Nagarajan, Joy Weber, Daniel Roderer, Jörg Piontek

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Thermal properties and non-bonded interactions in human PMP2 variants: A molecular dynamics study by Prabin Aryal, Jhulan Powrel

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Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations by Izabella Rodrigues Fonseca da Silva, Luís Felipe Guerreiro Martins, Julliane Yoneda

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Designing a broad-spectrum multi-epitope subunit vaccine against leptospirosis using immunoinformatics and structural approaches by Guneswar Sethi, Guneswar Sethi, Young Kyu Kim, Su-Cheol Han, Jeong Ho Hwang, Jeong Ho Hwang

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In silico design of a multi-epitope vaccine against Mycobacterium avium subspecies paratuberculosis by Weiqi Guo, Weiqi Guo, Xinyu Wang, Jiangang Hu, Beibei Zhang, Luru Zhao, Luru Zhao, Guangdong Zhang, Jingjing Qi, Zuzhang Wei, Yanqing Bao, Mingxing Tian, Shaohui Wang

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Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity by Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho

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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

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Natural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors by Moses N. Arthur, George Hanson, Emmanuel Broni, Patrick O. Sakyi, Henrietta Mensah-Brown, Whelton A. Miller, Samuel K. Kwofie

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Enhanced mechanical properties of Al0.43CoCrFeNi2.1 high entropy alloy fabricated through complex shear flow casting: Experiment and MD simulation by Simeng Jiang, Yaya Zhao, Weijie Fan, Weiyang Xie, Yanlin Wang, Xiaohua Chen, Zidong Wang

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