Supercomputing Frontiers and Innovations
Full Issue
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Table of Contents
Articles
| Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method | |
| Christoph Gorgulla, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari |
| Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery | |
| Jun Xu, Jiming Ye |
| Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules | |
| Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina |
| Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease | |
| Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin |
| In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry | |
| Alexey V. Sulimov, Danil C. Kutov, Anna S. Taschilova, Ivan S. Ilin, Nadezhda V. Stolpovskaya, Khidmet S. Shikhaliev, Vladimir B. Sulimov |
| Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries | |
| Dmitry S. Druzhilovskiy, Leonid A. Stolbov, Polina I. Savosina, Pavel V. Pogodin, Dmitry A. Filimonov, Alexander V. Veselovsky, Karen Stefanisko, Nadya I. Tarasova, Marc C. Nicklaus, Vladimir V. Poroikov |