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FrustratometeR: an R-package to compute Local frustration in protein structures, point mutants and MD simulations
[article]
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
doi:10.1101/2020.11.26.400432
fatcat:g67y2lmfsjd3zatgkbbc5dqmj4