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Prasanna Sarmah, Parthapratim Konwar, Jadumoni Saikia, Twinkle Borah, Jitendra Singh Verma & Dipanwita Banik. (2023) Screening of potent inhibitor from Aquilaria malaccensis Lam. against arachidonic inflammatory enzymes: an insight from molecular docking, ADMET, molecular dynamics simulation and MM-PBSA approaches. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Akash Pratap Singh, Shaban Ahmad, Khalid Raza & Hemant K. Gautam. (2023) Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes sialidase. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Ming-Tai Hu, Wen-Cong Ma, Jing-Han Wang, Xiao-Qing Jiang, Da-Qing Yang & Jian-Yang Ao. (2023) Mechanistic insights into the allosteric inactivation mechanism of ZAP-70 induced by the hot spot W165C mutation. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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Tanumoy Banerjee, Agnivo Gosai, Niloofar Yousefi, Ozlem Ozmen Garibay, Sudipta Seal & Ganesh Balasubramanian. (2023) Examining sialic acid derivatives as potential inhibitors of SARS-CoV-2 spike protein receptor binding domain. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Seyed Hamid Seyedi, Mohammad Shakib Alhagh, Mehran Ahmadizad, Noeman Ardalan, Elnaz Hosseininezhadian Koushki, Chiako Farshadfar & Barzan Amjadi. (2022) Structural screening into the recognition of a potent inhibitor against non-structural protein 16: a molecular simulation to inhibit SARS-CoV-2 infection. Journal of Biomolecular Structure and Dynamics 40:24, pages 14115-14130.
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Divyanshi Shukla, Amer M. Alanazi, Siva Prasad Panda, Vivek Dhar Dwivedi & Mohammad Amjad Kamal. Unveiling the antiviral potential of Plant compounds from the Meliaceae family against the Zika virus through QSAR modeling and MD simulation analysis. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Alessia Lasorsa, Krishnendu Bera, Idir Malki, Elian Dupré, François-Xavier Cantrelle, Hamida Merzougui, Davy Sinnaeve, Xavier Hanoulle, Jozef Hritz & Isabelle Landrieu. (2023) Conformation and Affinity Modulations by Multiple Phosphorylation Occurring in the BIN1 SH3 Domain Binding Site of the Tau Protein Proline-Rich Region. Biochemistry.
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Xiuyan Yu, Xuemin Zhao, Qingyu Zhang, Chen Dai, Qiuyang Huang, Lu Zhang, Yanan Liu, Yan Shen & Zhihua Lin. (2023) Discovery of Neuraminidase Inhibitors based on 3D‐QSAR, Molecular Docking and MD Simulations. ChemistrySelect 8:12.
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Barış KURT. (2022) Investigation of The Potential Inhibitor Effects Of Lycorine On Sars-Cov-2 Main Protease (Mpro) Using Molecular Dynamics Simulations and MMPBSA. International Journal of Life Sciences and Biotechnology 5:3, pages 424-435.
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Garima Sharma, Rohit Shukla & Tiratha Raj Singh. (2022) Identification of small molecules against the NMDAR: an insight from virtual screening, density functional theory, free energy landscape and molecular dynamics simulation-based findings. Network Modeling Analysis in Health Informatics and Bioinformatics 11:1.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Suchismita Subadini, Ram Sankar Panigrahy, Nishesh Kumar Gupta, Krishnendu Bera & Harekrushna Sahoo. (2022) Impact of chromate and dichromate on lysozyme stability: A spectroscopic and molecular docking investigation. Luminescence 37:6, pages 876-882.
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Sherif Abbass, Ehab Kamal, Mohsen Salama, Tary Salman, Alyaa Sabry, Wael Abdel‐Razek, Sherine Helmy, Ahmed Abdelgwad, Neamt Sakr, Mohamed Elgazzar, Mohamed Einar, Mahmoud Farouk, Mounir Saif, Ismail Shehab, Eman El‐hosieny, Mai Mansour, Doaa Mahdi, El‐Sayed Tharwa, Mostafa Salah, Ola Elrouby & Imam Waked. (2021) Efficacy and safety of sofosbuvir plus daclatasvir or ravidasvir in patients with COVID‐19: A randomized controlled trial. Journal of Medical Virology 93:12, pages 6750-6759.
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