Bios2cor: an R package integrating dynamic and evolutionary correlations to identify functionally important residues in proteins

Abstract Summary Both dynamic correlations in protein sidechain motions during molecular dynamics (MD) simulations and evolutionary correlations in multiple sequence alignments (MSAs) of homologous proteins may reveal functionally important residues. We developed the R package Bios2cor that provides...

Full description

Saved in:
Bibliographic Details
Published in:Bioinformatics (Oxford, England) England), 2021-08, Vol.37 (16), p.2483-2484
Main Authors: Taddese, Bruck, Garnier, Antoine, Deniaud, Madeline, Henrion, Daniel, Chabbert, Marie
Format: Article
Language:English
Subjects:
Amino acid sequence
Availability
Correlation
Life Sciences
Molecular dynamics
Proteins
Residues
Citations: Items that this one cites
Items that cite this one
Online Access:Request full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Abstract Summary Both dynamic correlations in protein sidechain motions during molecular dynamics (MD) simulations and evolutionary correlations in multiple sequence alignments (MSAs) of homologous proteins may reveal functionally important residues. We developed the R package Bios2cor that provides a unique framework to investigate and, possibly, integrate both analyses. Bios2cor starts with an MSA or an MD trajectory and computes correlation/covariation scores between positions in the MSA or between sidechain dihedral angles or rotamers in the MD trajectory. In addition, Bios2cor provides a variety of tools for the analysis, the visualization and the interpretation of the data. Availability and implementation The R package Bios2cor is available from the Comprehensive R Archive Network, at https://CRAN.R-project.org/package=Bios2cor.
ISSN:1367-4803
1367-4811
DOI:10.1093/bioinformatics/btab002