Ollomol VR for Captisol

Captisol is a beta-cyclodextrin with an average of 7 sulfobutylether (SBE) substitutions per molecule that was rationally designed to improve the solubility, stability, bioavailability and dosing of biologically active compounds.

Ollomol VR for Captisol was designed to visualize in 3D-VR a number of Captisol-based supramolecular complexes. It allows viewing in an immersive way the movement of the structures at atomic resolution, explicitly considering all the classical degrees of freedom. The movies were generated by Molecular Dynamics simulations using the GROMACS software and the GROMOS force field with a specific parameterization for Captisol (considering a structure with four SBE groups positioned on the C6-OH of alternating glucose rings and three additional SBE groups placed on the C3-OH of the remaining glucose rings of the cyclodextrin).