Supramolecular Rip-n-Sew - new computational Tools for Modelling supermolecules

Supramolecular assemblies, well-defined complexes in which the constituent molecules are held together by non-covalent bonds, are ubiquitous in biological systems and also form the basis of a broad range of advanced synthetic materials, including liquid crystals, molecular sensors, catalysts, and molecular machines. In this project we will develop accurate computational tools for predicting the structure and stereochemistry of supramolecular assemblies, and allowing quantification of the energetics of the non-covalent interactions that hold their constituent molecules together. This will enable us to explain the mechanism of chiral induction in supramolecular assembly, and thereby aid the design and synthesis of new advanced materials.