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

Abstract : 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.
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https://hal-cnrs.archives-ouvertes.fr/hal-03431450
Contributor : Marie Chabbert Connect in order to contact the contributor
Submitted on : Tuesday, November 16, 2021 - 4:39:48 PM
Last modification on : Monday, November 22, 2021 - 3:26:28 PM

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Bruck Taddese, Antoine Garnier, Madeline Deniaud, Daniel Henrion, Marie Chabbert. Bios2cor: an R package integrating dynamic and evolutionary correlations to identify functionally important residues in proteins. Bioinformatics, Oxford University Press (OUP), 2021, 37 (16), pp.2483-2484. ⟨10.1093/bioinformatics/btab002⟩. ⟨hal-03431450⟩

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