Ligand structures
The three-dimensional structures of the dATP, and the biologically active forms of the drugs remdesivir triphosphate [6,17] and tenofovir diphosphate[17], were extracted from experimental structures containing these ligands in the PDB. Prior to the docking simulations, these structures were prepared and subjected to geometry optimization using the Becke-Lee-Yang-Parr exchange correlation functional and the triple numerical plus polarization basis set as implemented in the Dmol3 module of Materials Studio (Dassault Systemes BIOVIA, v20.1.0). In all cases, the charge of the molecules was -4, corresponding to the fully ionized triphosphate groups.