Macs in Chemistry

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SZYBKI v1.9.0 Released


Freeform –calc conf estimates the free energy of transforming a single molecular conformer from an ensemble of solution phase conformers to a single bioactive conformation. Several new features have been added, including:

  • Multiple input conformers can now be tracked. For example, input conformers could be top scoring poses of docked molecules, alternative x-ray conformations (from the PDB), or alternative ligand refinements (e.g. from AFITT).
  • In addition to the standard Sheffield solvation model, Freeform energy calculations can now be run using a Poisson-Boltzmann corrected solvation model.
  • Conformational search has been improved by including solvation throughout the conformational sampling.
  • An extension of the AM1BCC charging model that considers Electrostatically Least-interacting Functional groups (ELF), AM1BCC ELF10, is now the default method for applying partial charges to a ligand. This mitigates electrostatics problems that frequently arise for charged ligands.

  • Support for Mac OS X 10.10 and 10.11 has been added.

  • Mac OS X 10.7 and 10.8 are no longer supported.