This mini-review provides an overview of the enthalpy-entropy compensation phenomenon in the simulation of biomacromolecular recognition, with particular emphasis on ligand binding. We approach this complex phenomenon from the point of view of practical computational chemistry. Without providing a detailed description of the plethora of existing methodologies already reviewed in depth elsewhere, we present a series of examples to illustrate different approaches to interpret and predict compensation phenomena at an atomistic level, which is far from trivial to predict using canonical, classic textbook assumptions.
© 2021 The Authors. Published by American Chemical Society.