We want to add to BSS a plugin to support the presto and openff-bespokefit tools to rapidly derive forcefields for ligands). This will enable users to perform more accurate simulations of drug binding for ligand chemistries that are not well represented by current forcefields, such as for ligands binding to metalloenzymes.
We want to add to BSS a plugin to support the presto and openff-bespokefit tools to rapidly derive forcefields for ligands). This will enable users to perform more accurate simulations of drug binding for ligand chemistries that are not well represented by current forcefields, such as for ligands binding to metalloenzymes.