C: Seed Funding Project 5
In-silico Design of Biomimetic Scaffolds
Efficient computational tools for model building were implemented and demonstrated using classical all-atom simulation studies of immobilized cyclodextrins as example. Cyclodextrins provide a hydrophobic cavity, with tunable size and shape and have been demonstrated to promote different types of reactions, with hydrophobic effects and molecular recognition being the main driving force. Immobilized cyclodextrins pose a significant challenge to atomistic simulations due to the large system size that needs to be considered and the need to parametrize appropriate linker molecules. The project could demonstrate the feasibility of molecular dynamics simulations to calculate liquid phase adsorption isotherms and thereby paves the way to a molecular interpretation of experimental data and to a rational design of mesoporous materials with tailored properties, that may be of future use in cooperative asymmetric catalysis under confinement.