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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Schematic representation of (a) the free energy of binding ΔGbind,aq for the receptor-ligand complex and its relation to binding affinity; (b) the thermodynamic cycle for calculating the free binding energy between the receptor and ligand.