Search for the chemical composition of cyclodextrins based on the glucopyranoside groups (Sugar Residues)
Select a particular cyclodextrin in the database and look at the analyses from the Molecular Dynamics trajectory
Select different cyclodextrins from the database and compare different analyzed properties
Cyclo-lib is a database containing the analysis of almost 100 molecular dynamics simulations of cyclodextrins in aqueous solution.
- Cyclodextrins are natural cyclic oligosaccharides that constitute one of the most versatile/multi-functional molecules used in molecular research and chemical applications.
- Cyclodextrins are typically represented as truncated cones but they are not rigid molecules when solvated in aqueous solution. They exchange hydrogen bonds with water molecules as well as between different internal glucopyranoside units, significantly changing their structure in reasonably short time scales.
- In spite of their great potential, atomic level information of these molecules, which is key for their function, is really scarce. Computational Molecular Dynamics simulations have the potential to efficiently fill this gap, providing structural-dynamic information at atomic level in time scales ranging from pico to microseconds.