Login / Signup

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.

Nohad GreshDavid PerahiaBenoit de CourcyJohanna ForetCeline RouxLea El-KhouryJean-Philip PiquemalLaurent Salmon
Published in: J. Comput. Chem. (2016)
Keyphrases
  • virtual screening
  • data mining
  • co occurrence
  • drug discovery
  • drug design