Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes

Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes

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rab ffleds 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 att nighthawk hotspot 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 alteq_map_enzyme_ligand_4_linux) are available for free at the ChemoSophia webpage.