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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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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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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Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

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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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The multi-target mechanism of action of Selaginella doederleinii Hieron in the treatment of nasopharyngeal carcinoma: a network pharmacology and multi-omics analysis by Huaguo Liang, Caifu Fang, Meng Qiu

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Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects by Christoph Kirsch, Christian Dreßler, Daniel Sebastiani

Subjects: “…first principles molecular dynamics simulations…”
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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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