A simulation-guided method to tackle supramolecular complexity and save me time
Date
2025
Authors
Desnoyer, Madison
Camelo, Gustavo
Bohne, Cornelia
Journal Title
Journal ISSN
Volume Title
Publisher
University Of Victoria
Abstract
Supramolecular chemistry is a broad branch of chemistry that studies weak, reversible intermolecular interactions. A subset of this field, host-guest chemistry, has a wide range of applications, including drug delivery, sensing, and catalysis. Supramolecular complexity refers to the idea that, in a solution of host and guest molecules, there are multiple distinct host-guest complexes, also known as species. Most reductionist approaches to characterizing host-guest interactions focus solely on the most abundant complex (major species), as other complexes (minor species) are present in much lower proportions. Studies have shown that, in some cases, these minor species exhibit unique and emergent properties. Since these complexes exist in such small proportions, it can be difficult and time consuming to find experimental parameters over which their concentrations are large enough to be detected. In this project a holistic approach was taken where titration simulations, that considered all species, were performed prior to in-lab experiments and were used to find experimental conditions such that minor species were maximized. By guiding experimental design without bias toward major species, this approach reduced the number of preliminary experiments required to explore supramolecular complexity.
Description
Keywords
supramolecular chemistry, chemistry, host-guest chemistry, supramolecular complexity