Modelling Protein-Protein Interactions

Modelling Protein-Protein Interactions With The Francis Crick Institute

Contagion Modelling Aether Engine

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.

 

Download the Research Paper

Research Paper: Enhanced sampling of protein conformational states of dynamic cross-docking within the protein-protein docking server SwarmDock

Download the research paper and discover how Aether Engine can help you deliver unprecedented scale and smooth gameplay experience.

GET THE INFOGRAPHIC

Related Posts

Hadean in the Context of Industry 4.0 and Digital Twin

Revolutionise your operations and logistics. Discover how Hadean provides the ultimate platform for simulations of unparalleled scale and connectivity. Synthesise multiple data types and devices under one architecture to provide insight that can better inform optimisation and procedure.

Earning-Trust-in-Defence-Simulation-IBM-RedHat-1020x878px (1)

Discover the Technical Advantages of Rust

Learn why Hadean is built on Rust and it’s technical advantages. By enabling developers to write programs without undefined or unpredictable behaviour, Rust became the ideal programming language for the development of the Hadean platform.

Synthetic Training Environment

The Next Generation Platform for Synthetic Environments

In this video you will see how the Hadean platform provides an infrastructure on which virtual training, decision support and situational awareness can happen under one common architecture.