OEProteinElectrostatics

This namespace contains constants describing handling of protein-ligand electrostatics.

NoElectrostatics

No protein-ligand electrostatic interaction included.

GridPB

Protein electrostatic potential as a solution of PB equation is stored on a grid and used to calculate its electrostatic interaction with any ligand placed inside the protein.

GridCoulomb

Protein Coulomb electrostatic potential is stored on a grid and used to calculate its electrostatic interaction with any ligand placed inside the protein.

ExactCoulomb

Exact Coulombic potential used to calculate protein-ligand electrostatic interaction.

SolventPBForces

Complete PB protein-ligand interaction in solvent is used. Electrostatic protein-ligand interaction is a sum of Coulomb, solvent screening, protein desolvation and ligand desolvation terms.