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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 alteq_map_enzyme_ligand_4_linux) are available for free at the ChemoSophia webpage.

SUBMITTER: Palko N 

PROVIDER: S-EPMC8272208 | biostudies-literature |

REPOSITORIES: biostudies-literature

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