Software Introduction: Methodological advances for interacting with biomolecules using haptics

抄録

Over the past 15 years we have been developing tools for interacting with biomolecules using haptics. Interactions with biomolecules in the virtual world are made via a haptic-feedback device that is able to resist inputs from the user or even act to move the user’s hand in response to molecular forces. Here we highlight the key methodological advances made in the development of these tools including Haptimol ISAS, a tool for interacting with a molecule’s solvent accessible surface, Haptimol ENM, a tool for applying forces to an elastic network model of a biomolecule, DockIT (formerly Haptimol RD), for interactive rigid docking, and Haptimol FlexiDock, for interactive docking that models flexibility in the receptor molecule.