FrustratometeR: an R-package to compute Local frustration in protein structures, point mutants and MD simulations [article]

Atilio O. Rausch, Maria I. Freiberger, Cesar O. Leonetti, Diego M. Luna, Leandro G. Radusky, Peter G. Wolynes, Diego U. Ferreiro, R. Gonzalo Parra
2020 bioRxiv   pre-print
Once folded natural protein molecules have few energetic conflicts within their polypeptide chains. Many protein structures do however contain regions where energetic conflicts remain after folding, i.e. they have highly frustrated regions. These regions, kept in place over evolutionary and physiological timescales, are related to several functional aspects of natural proteins such as protein-protein interactions, small ligand recognition, catalytic sites and allostery. Here we present
more » ... meteR, an R package that easily computes local energetic frustration on a personal computer or a cluster. This package facilitates large scale analysis of local frustration, point mutants and MD trajectories, allowing straightforward integration of local frustration analysis in to pipelines for protein structural analysis. Availability and implementation: https://github.com/proteinphysiologylab/frustratometeR .
doi:10.1101/2020.11.26.400432 fatcat:g67y2lmfsjd3zatgkbbc5dqmj4