A fast and high-quality charge model for the next generation general AMBER force field

The General AMBER Force Field (GAFF) has been broadly used by researchers all over the world to perform in silico simulations and modelings on diverse scientific topics, especially in the field of computer-aided drug design whose primary task is to accurately predict the affinity and selectivity of receptor-ligand binding. The atomic partial charges in GAFF and the second generation of GAFF (GAFF2) were originally developed with the quantum mechanics derived restrained electrostatic potential charge, but in practice, users usually adopt an efficient charge method, Austin Model 1-bond charge corrections (AM1-BCC), based on which, without expensive ab initio calculations, the atomic charges could be efficiently…

• NS
  National Science Foundation

  Award: 1955260
• NI
  National Institute on Drug Abuse

  Award: P30DA035778
• NI
  National Institute of General Medical Sciences

  Award: R01GM079383, R01GM111886, R01GM107485