MD Analysis of Residue Properties Using Structural Alphabets

Analyze molecular dynamics (MD) simulation data using structural alphabets. Protein local conformations from molecular simulations are encoded in a compressed string representation. Residue-level UniProt annotations can be directly retrieved. Comparative analysis tools are available to investigate conformational variability, coordinated motions, and differences between systems (e.g. wild-type vs mutant; bound vs unbound). Methodological details for the structural alphabet analysis can be found in Pandini et al. (2013) .


Reference manual

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install.packages("MDaRes")

0.0.2 by Alessandro Pandini, a month ago


Browse source code at https://github.com/cran/MDaRes


Authors: Nancy D'Arminio [aut] , Anna Marabotti [aut] , Alessandro Pandini [aut, cph, cre] (ORCID:


Documentation:   PDF Manual  


GPL-3 license


Imports bio3d, DescTools, SOMMD, tools, dplyr, tidyr, stringr, UniprotR, Rcpp

Suggests httr, future, future.apply, curl, testthat

Linking to Rcpp, RcppArmadillo


See at CRAN