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

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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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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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Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations by Guan-chen Dong, Jia-lu Guan, Ling-hua Tan, Jing Lv, Xiao-na Huang, Guang-cheng Yang

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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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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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