Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study
- 1 December 2021
- journal article
- research article
- Published by Elsevier BV in Journal of Molecular Graphics and Modelling
- Vol. 109, 108021
- https://doi.org/10.1016/j.jmgm.2021.108021
Abstract
No abstract availableThis publication has 68 references indexed in Scilit:
- A Medicinal Chemist’s Guide to Molecular InteractionsJournal of Medicinal Chemistry, 2010
- CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fieldsJournal of Computational Chemistry, 2009
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry, 2009
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry, 2009
- 3dSS: 3D structural superpositionNucleic Acids Research, 2006
- Electrostatics of nanosystems: Application to microtubules and the ribosomeProceedings of the National Academy of Sciences of the United States of America, 2001
- The Protein Data BankNucleic Acids Research, 2000
- SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modelingElectrophoresis, 1997
- VMD: Visual molecular dynamicsJournal of Molecular Graphics, 1996
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983