Progress on the UNTANGLE Challenge for revealing cooperative motions
James M Holton

TL;DR
The UNTANGLE Challenge aims to extract cooperative motions from electron density data using geometry restraints, with new algorithms improving structural modeling and electron density interpretation.
Contribution
New algorithms and tools have emerged to address the UNTANGLE Challenge, improving the extraction of cooperative motions from electron density data.
Findings
New algorithms have improved the extraction of cooperative motions from electron density data.
The UNTANGLE Challenge has been updated based on community feedback and experience.
Progress has been made toward untangling multi-conformer models to improve geometry scores and reveal biologically relevant motions.
Abstract
Since announcing the UNTANGLE Challenge last year several ground-breaking new algorithms have emerged to meet it. I will review these new tools and discuss their efficacy, both with the challenge data and how they can make real-world structures better. The Challenge itself will also be evaluated and updated, based on experience and feedback from the community. The Challenge posits that cooperative motions of functional dynamics can be extracted from ordinary, average electron density data using nothing more than established geometry restraint information. It consists of a simple 2-state system with 11 levels of increasing difficulty. The model with the best score reflects the true, underlying cooperative motion of the system, and the more untangled the model gets it both becomes closer it is to this true ensemble and it also becomes easier to detect the tangles. A full solution has yet…
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Taxonomy
TopicsAdvanced Vision and Imaging · Robotics and Sensor-Based Localization · Robotics and Automated Systems
