/Moonshot2

Primary LanguageJupyter Notebook

Screening of SARS-CoV-2 Mpro inhibitors using absolute binding free energy calculations

Matthew Hurley (tug27224@temple.edu) and Vincent Voelz (voelz@temple.edu) Department of Chemistry, Temple University

Index of entries

  • 40 ligands in Mpro-x11294_2.sdf
  • 259 ligands in Mpro-x12692_DMSO_removed.sdf
  • 217 ligands in Mpro-P0009_2.sdf

Of these, simulations were completed for 507 systems:

Receptor Run Free Energy (RT) Uncertainty (RT) log10 Kd (M) Uncertainty (M) WL Increment Complex (ns) Ligand (ns) Postera Link
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