HaptiMOL
The HaptiMOL suite enables interaction with protein structures using force feedback, through the use of a haptic feedback device.
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HaptiMOL DockIT A Tool for Interactive Molecular Docking and Molecular Complex Construction.
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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.
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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.
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Notes
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).