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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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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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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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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Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn [ver... by ShamaPrasada K, Reshma Kumarchandra, Vasavi Kumblekar, K Sreedhara Ranganath Pai, Suman Manandhar, Sharada Rai, Rajeshwari Shastry

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Field‐programmable gate array acceleration of the Tersoff potential in LAMMPS by Quan Deng, Qiang 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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The Architecture of BaTiO₃ Nanoparticles Synthesis via Temperature-Responsive for Improved Oil Recovery: A Molecular Dynamics Simulation and Core-Flooding Experimental Study by Surajudeen Sikiru, Hassan Soleimani, Amir Rostami, Leila Khodapanah

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Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine by Ahmed M. Metwaly, Alaa Elwan, Abdul-Aziz M. M. El-Attar, Sara T. Al-Rashood, Ibrahim H. Eissa

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Dissolution Mechanism of YbOF in (LiF-CaF₂)_eut. Molten Salt by Linsheng Luo, Kailei Sun, Xu Wang

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Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization by Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng

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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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Application of the weighted histogram method for calculating the thermodynamic parameters of the formation of oligodeoxyribonucleotide duplexes by I. I. Yushin, V. M. Golyshev, D. V. Pyshnyi, A. A. Lomzov

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