The AWSEM-MD Frustratometer is an Energy Landscape Theory inspired algorithm that aims at quantifying the degree of local frustration manifested in protein molecules. Frustration is a useful concept for gaining insights about the biological behavior of proteins by analyzing how the energy is distributed in protein structures and how mutations or conformational changes shift the energy distributions. Sites of high local frustration often indicate biologically important regions such as binding or allosteric sites. Minimally frustrated linkages constitute a stable folding core of the molecule. Thanks to its improved architecture and speed, this new version allows to calculate frustration on much larger protein structures and multimers. Additionally the effect of electrostatics on the local frustration values can be modelled.
News, July 2020: The frustratometer is now also available as a stand alone R package, you can find it in the following link
News, March 2021: Our new article "FrustratometeR, an R-package to compute local frustration in protein structures, point mutants and MD simulations" is now published in Bioinformatics.