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frustratometer

Community

Python implementation of the protein frustratometer using AWSEM and DCA.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::frustratometer

Usage Tracking

0.3.2
0.3.1
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Downloads (Last 6 months): 0

Description

The frustratometer calculates energetic frustration in protein structures based on the principle of minimal frustration (Wolynes et al.). It computes single residue, mutational, and configurational frustration indices using the AWSEM model (Associative memory, Water mediated, Structure and Energy Model) or DCA (Direct Coupling Analysis). Frustrated regions reveal competing evolutionary pressures and often correspond to functional sites such as catalytic domains, hinge regions, or binding interfaces.

About

Summary

Python implementation of the protein frustratometer using AWSEM and DCA.

Last Updated

Apr 7, 2026 at 20:25

License

MIT

Supported Platforms

noarch