A new alchemical method, ATS, computes relative binding free energies for congeneric ligands and protein mutants by swapping coordinates of shared regions and transferring only the variable parts.
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Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
A new alchemical method, ATS, computes relative binding free energies for congeneric ligands and protein mutants by swapping coordinates of shared regions and transferring only the variable parts.