Screenshots

Reaction pathway - analysis of output data The tree list of the projects and folders for access to the data of specific subprojects are situated on the left. The plot of the reaction co-ordinate versus the potential energy is situated in the middle-top window and the plot of the reaction co-ordinate versus partial atomic charge on a selected atom in the middle-bottom window. A 3D model of the structure is in the right window.

Docking study - analysis of output data Model of structure shows molecule of fucose docked in the lectin protein PAIIL. White objects represent areas with high affinity of oxygen atom to binding site. Calcium ions which play important role in binding of ligand are displayed as magenta balls. Hierarchical tree of projects is displayed on the left.