Macs in Chemistry

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AFITT v2.3 has been released

AFITT v2.3 has been released

AFITT merges OpenEye’s Shape and MMFF technologies into a new combined forcefield that fits small molecules into crystallographic density while maintaining excellent chemistry. The AFITT GUI also provides an interface to external refinement programs and tools to validate the refinement including interactive Ramachandran plots and real-space correlation coefficient calculation.

ENHANCEMENTS:

  • PM3/AM1 semi-empirical quantum force field support
  • Better density detection, especially for poor ligand density
  • Optimization enhancements for high-strain ligands
  • (AFITT-GUI) – Protein side-chain fitting (not enabled by default)
  • (AFITT-GUI) – Hydrogen bond visualization (on by default)
  • (AFITT-GUI) – Conflicts with default dictionaries (CCP4) visualized
  • (AFITT-GUI) – Speed improvements in wizard navigation
  • (AFITT-CL) – More control on report and logging generation