Self-Assembling Ternary Complex Stabilities and Template Ratios in Carceplex Formation

摘要

We have shown that it is possible to calculate relative free energies of the complexation of ternary complexes and thus to understand the factors that govern template effects for these carceplexes. Calculations of this type are of major significance for the design of self-assembling molecular complexes in solution and for the understanding of molecular recognition.