FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKIΒΆ

FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI is a tool for evaluating the conformer free energy of compounds in solution. The conformer free energy is the free energy required to select a particular conformer out of the whole conformational ensemble in solution.

The minimal input into FreeForm Conformer Energies is a dataset of molecules in 1D (SMILES), 2D (SD, mol2) or 3D format.

Output from the FreeForm Conformer Energies floe is a conformational ensemble per input molecule, along with the associated free energies, and the probability of states for each conformer. The unit of free energy is kcal/mol.

Extra Required Parameters

  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI
  • Threshold (integer) : Counter above which port should be switched
    Default: 8 Min: 1
  • XY plot Image (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: Plot
  • Table Image (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: Table
  • Database Molecules (data_source) : Dataset containing one or more molecules
  • XY plot Image (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: Plot
  • Table Image (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: Table
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI