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

Bruck Taddese; Antoine Garnier; Madeline Deniaud; Daniel Henrion; Marie Chabbert

doi:10.1093/bioinformatics/btab002

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

Bioinformatics. 2021 Aug 25;37(16):2483-2484. doi: 10.1093/bioinformatics/btab002.

Authors

Bruck Taddese¹, Antoine Garnier¹, Madeline Deniaud¹, Daniel Henrion¹, Marie Chabbert¹

Affiliation

¹ CNRS UMR 6015 - INSERM 1083, MITOVASC Laboratory, 49100 Angers, France.

PMID: 33471079
DOI: 10.1093/bioinformatics/btab002

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.

Abstract

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