Add Total Surface Area Properties Dialog Box

Add properties for total surface areas to a set of entries. Calculates solvent-accessible surface area (SASA) and partitions it into hydrophobic and buried portions.

To open this dialog box, do one of the following:

  • Click the Tasks button and browse to Project Table and Project Operations → Add Total Surface Area
  • In the Project Table panel, choose Data → Add Property → Total Surface Area
  • Features
  • Additional Resources

Add Total Surface Area Properties Dialog Box Features

Surface type options

Choose the surface type, from Extended radius or Molecular. These are the same as the surfaces available under Workspace → Surface (see the Advanced Surfaces Panel topics for details).

Probe radius text box

Enter the probe radius for the surface. The default value of 1.4 Å is the value for water.

Grid spacing text box

Enter the grid spacing. Only available for the molecular surface.

Additional properties to calculate options

Calculate surface areas of different physical regions of the structure.

Hydrophobic surface area option

Calculate the hydrophobic surface area of the molecule. Selecting this option produces the Hydrophobic SA property. Hydrophobic atoms are defined in the same way as in Glide for hydrophobic constraints.

Buried surface area option

Calculate the buried surface area of a receptor in the presence of a ligand. Selecting this option requires you to choose a receptor, and produces the Buried SA property. For meaningful results, the entries you calculate the property for should be docked to the receptor. The buried surface area is the area that is not solvent-accessible when the ligand is present.

Buried hydrophobic surface area option

Calculate the buried hydrophobic surface area of a receptor in the presence of a ligand. Selecting this option requires you to choose a receptor, and produces the Buried Hydrophobic SA property. For meaningful results, the entries you calculate the property for should be docked to the receptor. The buried hydrophobic surface area is the hydrophobic area that is not solvent-accessible when the ligand is present.

Receptor controls

When calculating buried surface areas, these controls enable you to choose a receptor. You can either pick a receptor in the Workspace, if Pick is selected, or click Choose to choose an entry for the receptor.

Recalculate existing values option

If this option is selected, calculating a property that already exists replaces the property values with new values. If it is not selected and the property exists, the property will be calculated only for the entries that do not already have values.

Add properties to selected entries only option

Calculate the property values only for the selected entries. By default, the values are calculated for all entries.

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