Overview of Approximate Approaches for Multiple-Ligand Screening

OVERVIEW OF APPROXIMATE APPROACHES FOR MULTIPLE-LIGAND SCREENING 

The linear interaction approximation (LIA) was introduced by Aqvist and co-workers44 48 to calculate absolute binding free energies via MD simulations. A version of the LIA equation takes the following form 

FREE ENERGY BASED MULTIPLE-LIGAND SCREENING METHODS -DYNAMICS AND CMC/MD 

For a protein and a total of L ligands, a hybrid potential function is 

By properly coupling the system to a heat bath, the configurational partition function of the hybrid potential is canonical 

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