Modelling Protein-Protein Interactions
Modelling Protein-Protein Interactions With The Francis Crick Institute
Proteins are the building blocks of life. Understanding their form, function and behaviour will work towards solving the grand challenges in life sciences and medicine today.
Pharmaceutical research employs docking techniques for a variety of purposes, most notably drug design. Paul Bates, leader of the Biomolecular Modelling Laboratory at The Francis Crick Institute, has been spearheading the creation of generalised tools for protein-protein docking via his team’s SwarmDock Server, a web based tool for modelling how proteins interact, and has been involved in the development of a new technique, Cross-Docking, to push this further.
We partnered with the Francis Crick Institute on a project to scale Cross-Docking using Aether Engine. Our results demonstrated that Cross-Docking is a promising approach showing a 10% uplift in docked structure quality, and the sophisticated sampling of inputs using Aether Engine led to a significant reduction in computation time – as sampling can be easily parallelised with no extra effort for the developer, and using more diverse inputs means fewer docking runs are needed.
The results of our research has been published in a paper entitled, Enhanced sampling of protein conformational states of dynamic cross-docking within the protein-protein docking server SwarmDock, which you can download below.