2020
DOI: 10.21203/rs.3.rs-40785/v1
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Target SARS-CoV-2: Computation of Binding energies with drugs of Dexamethasone/Umifenovir by Molecular Dynamics using OPLS-AA force field

Abstract: Abstract Molecular Dynamics simulation using Gromacs with OPLS-AA force field is performed for 100ns between SARS-CoV-2 main protease and Dexamethasone / Umifenovir drugs at 300 K/1 atm pressure. The trajectory of Root Mean Square Deviation (RMSD) and Radius of Gyration(Rg) emphasized the achievement of equilibrium and compactness. The drug-binding affinities on SARS-CoV-2 main protease are estimated via MM/PBSA method. The … Show more

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