Year: 1994
Type: article
Abstract: 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 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. Contact [email protected] Availability and implementation https://github.com/proteinphysiologylab/frustratometeR
Source: Tobacco Control
DOI: 10.1136/tc.3.3.255
Author: H. Muwanga-Bayego
Language: English
Domain: Social Sciences
Open Access status: bronze
OpenAlex ID: W2025565230