Cyclo-lib is a database containing atomistic Molecular Dynamics simulations and trajectory analysis of almost 100 different cyclodextrins. Cyclo-lib is available with public access here: http://cyclo-lib.mduse.com/
- 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.
- Recently published in Bioinformatics 2016.