FrustratometeR: an R-package to compute local frustration in protein structures, point mutants and MD simulations
Year: 2021
Type: article
Abstract: SUMMARY: 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 are highly frustrated. 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 FrustratometeR, 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 molecular dynamics (MD) trajectories, allowing straightforward integration of local frustration analysis into pipelines for protein structural analysis. AVAILABILITY AND IMPLEMENTATION: https://github.com/proteinphysiologylab/frustratometeR. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
Source: Bioinformatics
Institutions: Universidad Nacional de Entre Ríos, Consejo Nacional de Investigaciones Científicas y Técnicas, Universidad de Buenos Aires, Barcelona Institute of Science and Technology, Centre for Genomic Regulation, Center for Theoretical Biological Physics, Rice University, European Molecular Biology Laboratory
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W3136442199