HaptiMOL

HaptiMOL DockIT A Tool for Interactive Molecular Docking and Molecular Complex Construction. View the DockIT Youtube channel for our latest videos including tutorials It enables the user to bring a ligand and a receptor into a docking pose by controlling the ligand position, either with a mouse and keyboard, with a haptic device or a VR headset (Oculus Rift, Rift S or Meta Quest2). Atomic interactions are modelled using molecular dynamics-based force-fields with the force on the ligand being felt on a haptic device. Receptor flexibility is also incorporated. To view images for HaptiMOL DockIT please visit the gallery or to download the software visit the downloads page. You can save the molecules with the non-bonded force parameters in a DockIT topology file (.dtp). You can then load in another ligand to dock against the new receptor which enables you to build up large complexes comprising many molecules. New:* DockIT now supports receptor flexibility.
	HaptiMOL FlexiDock models a receptor’s conformational response to forces of interaction with a ligand and enables the user to feel the forces during interaction via a haptic feedback device. To view images and movies for HaptiMOL FlexiDock please visit the gallery. DockIT incorporates receptor flexibility and replaces FlexiDock.
	Protein Trajectory Viewer enables you to view trajectories of proteins. Ambient Occlusion and shadows are incorporated to enhance depth perception. To view images and movies for Protein Trajectory Viewer please visit the gallery or to download the software visit the downloads page.
	HaptiMOL RD is designed for rigid molecular docking. To view images and movies for RD please visit the gallery. DockIT now replaces Haptimol RD and is available from downloads.
	HaptiMOL ISAS enables users to interact with the solvent accessible surface of biomolecules, by probing the surface with a sphere. To view images and movies for ISAS please visit the gallery or to download the software visit the downloads page.
	HaptiMOL ENM enables users to apply forces to atoms in an elastic network model and to observe the resulting deformation. (A mouse version is also available). To view images and movies for ENM please visit the gallery or to download the software visit the downloads page.

Protein structures can be loaded directly from files available from the rcsb.org

Molecules can be viewed in 3D using suitable viewing technology and graphics cards that support Quad Buffer Stereo, such as the Quadro series from nVidia.

DockIT can be used with a VR headset such as Oculus Rift, RiftS or Meta Quest 2 (with link cable).