Towards All-Electron Description of Biomolecular Systems: Estimating the Binding Affinity in the Target-Ligand Complexes

Introduction

In the docking step, multiple protein-ligand configurations are generated.

Then, a scoring function is used to calculate the affinity between the receptor and the ligand for each configuration

Requirements for the scoring function:

1) Binding free energies for each configuration need to be estimated accurately 2) A scoring function must be sufficiently fast to be applied in a docking algorithm.