Electron density analysis of sars‐cov‐2 rna‐dependent rna polymerase complexes

Abstract

The work is devoted to the study of the complementarity of the electronic structures of the ligands and SARS‐CoV‐2 RNA‐dependent RNA polymerase. The research methodology was based on determining of 3D maps of electron densities of complexes using an original quantum free‐orbital AlteQ approach. We observed a positive relationship between the parameters of the electronic structure of the enzyme and ligands. A complementarity factor of the enzyme‐ligand complexes has been proposed. The console applications of the AlteQ complementarity assessment for Windows and Linux (alteq_map_enzyme_ligand_4_win.exe and al-teq_map_enzyme_ligand_4_linux) are available for free at the ChemoSophia webpage.