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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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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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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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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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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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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Breaking the wire: the impact of critical length on melting pathways in silver nanowires by K M Ridings, E E L Vaka’uta, S M Croot

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Atomistic investigation of effect of twin boundary on machinability in diamond cutting of nanocrystalline 3C-SiC by Liang Zhao, Weimian Guan, Jiwen Xu, Zhiyuan Sun, Maoda Zhang, Junjie Zhang

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CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics by Yucong Ge, Zeyu Wang, Li Yang, Xunxuan Heng, Zhenzhen Zhang, Yi Wang, Fang Liu, Xiao Yang, Bo Liu, Kunlei Liu

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Chemical profiling, in-vitro and in silico α-glucosidase inhibition, antioxidant and antibacterial activities of Hypotrachyna cirrhata (Fr.) Hale ex Sipman by Deepa Karki, Anuraj Phunyal, Tika Ram Lamichhane, Asmita Rayamajhi, Asmita Sapkota, Hari Nyaupane, Suraj Shrestha, Achyut Adhikari

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Modeling the thermal performance of hybrid paraffin-air nanostructure in a heat sink: Effect of atomic ratio of Al2O3 nanoparticles by Wed khalid Ghanim, Rassol Hamed Rasheed, Ahmed Shawqi Sadeq, Mohammad N. Fares, Soheil Salahshour, Rozbeh Sabetvand

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Study on the Adsorption Mechanism of Hydrophobic SiO2 Nanoparticles: A Molecular Dynamics Study by Runnan Zhou, Yuyuan Wang, Dong Zhang, Peng Ye, Jianguang Wei

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Modeling the effects of pressure and magnetic field on the phase change of sodium sulfate/magnesium chloride hexahydrate in nanochannels by Ali B.M. Ali, Rasha Abed Hussein, Narinderjit Singh Sawaran Singh, Soheil Salahshour, Mostafa Pirmoradian, S. Mohammad Sajadi, Abbas Deriszadeh

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Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys by Fei Chen, Han Wang, Yanan Jiang, Lihua Zhan, Youliang Yang

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In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

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Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

Subjects: “…β-ketoacyl reductase molecular dynamics simulation…”
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Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

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Conformational Dynamics of Mitochondrial Inorganic Pyrophosphatase hPPA2 and Its Changes Caused by Pathogenic Mutations by Ekaterina Bezpalaya, Svetlana Kurilova, Nataliya Vorobyeva, Elena Rodina

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