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Targeting COVID-19 pandemic: in silico evaluation of 2-hydroxy-1, 2-diphenylethanone N(4)-methyl-N(4)-phenylthiosemicarbazone as a potential inhibitor of SARS-CoV-2. STRUCTURAL CHEMISTRY. 2022. pdf |
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Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2020 |
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Computational molecular interaction between SARS-CoV-2 main protease and theaflavin digallate using free energy perturbation and molecular dynamics.COMPUTERS IN BIOLOGY AND MEDICINE. 2022 pdf |
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Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021. |
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Multitargeted Molecular Docking and Dynamic Simulation Studies of Bioactive Compounds from Rosmarinus officinalis against Alzheimer's Disease. MOLECULES. 2022 pdf |
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In silico screening and molecular dynamics of phytochemicals from Indian cuisine against SARS-CoV-2 M-Pro. OURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2020 |
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Protein-Ligand Docking Simulations with AutoDock4 Focused on the Main Protease of SARS-CoV-2. CURRENT MEDICINAL CHEMISTRY. 2021 |
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Structural Basis of the Potential Binding Mechanism of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase. JOURNAL OF PHYSICAL CHEMISTRY B. 2020 pdf |
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State-of-the-Art Molecular Dynamics Simulation Studies of RNA-Dependent RNA Polymerase of SARS-CoV-2. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2022 （好综述） pdf |
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Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. CHEMICAL REVIEWS. 2022 这是一篇超级综述，引用了1257篇文献. |
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Identification of polyphenols fromBroussonetia papyriferaas SARS CoV-2 main protease inhibitors usingin silicodocking and molecular dynamics simulation approaches.JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2020 |
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Molecular dynamics simulation perception study of the binding affinity performance for main protease of SARS-CoV-2. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2022 |
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DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 |
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FitDock: protein-ligand docking by template fitting. BRIEFINGS IN BIOINFORMATICS. 2021 |
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CB-Dock2: improved protein ligand blind docking by integrating cavity detection, docking and homologous template fitting. Nucleic Acids Research 2022, 50, W159-W64. |
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HCovDock: an efficient docking method for modeling covalent protein-ligand interactions. Briefings in Bioinformatics 2022. |
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