Computer-aided identification of novel 3,5-substituted rhodanine derivatives with activity against Staphylococcus aureus DNA gyrase
Keywords: PNP; purine nucleoside phosphorylase; MESG; 2-amino-6-mercapto-7-methylpurine ribose; GLIDE XP; grid-based ligand docking with energetics extra-precision; OPLS; optimized potentials for liquid simulations; SPC water; simple point charge water; NPT ensembl