Atomistic Modeling of Enantioselective Binding

This Account focuses on computational studies related to chiral recognition. It begins with a description of potential energy surfaces and the computational tools used to explore such surfaces, describes approximations and assumptions made by researchers computing enantioselective binding, and then explains why differential free energies of binding can be computed so accurately. The review focuses on chiral recognition in chromatography, emphasizing binding and enantiodiscriminating forces responsible for chiral recognition. The Account also describes computational studies of chiral recognition in cyclodextrins, proteins, and synthetic receptors.