Interactive flexible-receptor molecular docking in VR using DockIT

Iakovou, Georgios, Laycock, Stephen and Hayward, Steven ORCID: (2022) Interactive flexible-receptor molecular docking in VR using DockIT. Journal of Chemical Information and Modeling. ISSN 1549-9596 (In Press)

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Interactive docking enables the user to guide and control the docking of two biomolecules into a binding pose. It is of use when a binding site is known and is thought to be applicable to structure-based drug design (SBDD) and educating students about biomolecular interactions. For SBDD it enables expertise and intuition to be brought to bear in the drug design process. In education, it can teach students about the most basic level of biomolecular function. Here we introduce DockIT for VR that uses a VR headset and hand-held controllers. Using the method of linear response on explicit solvent molecular dynamics simulations, DockIT can model both global and local conformational changes within the receptor due to forces of interaction with the ligand. It has real-time flexible molecular surface rendering and can show the real-time formation and breaking of hydrogen bonds, both between the ligand and receptor, and within the receptor itself as it smoothly changes conformation.

Item Type: Article
Faculty \ School: Faculty of Science > School of Computing Sciences
Depositing User: LivePure Connector
Date Deposited: 07 Nov 2022 10:30
Last Modified: 07 Nov 2022 10:30
DOI: 10.1021/acs.jcim.2c01274

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