Package: MDaRes
Title: MD Analysis of Residue Properties Using Structural Alphabets
Version: 0.0.2
Authors@R: 
    c(
      person(given = "Nancy",
             family = "D'Arminio",
             role = c("aut"),
             email = "nancydarminio67@gmail.com",
             comment = c(ORCID = "0000-0002-8065-2142")),
      person(given = "Anna",
             family = "Marabotti",
             role = "aut",
             email = "amarabotti@unisa.it",
             comment = c(ORCID = "0000-0002-9510-5205")),
      person(given = "Alessandro",
             family = "Pandini",
             role = c("aut", "cph", "cre"),
             email = "alessandro.pandini@gmail.com",
             comment = c(ORCID = "0000-0002-4158-233X"))
    )
Description: 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) <doi:10.1093/bioinformatics/btt326>.
License: GPL-3
Encoding: UTF-8
RoxygenNote: 7.3.3
Depends: R (>= 4.1.0)
Imports: bio3d, DescTools, SOMMD, tools, dplyr, tidyr, stringr,
        UniprotR, Rcpp
LinkingTo: Rcpp, RcppArmadillo
Suggests: httr, future, future.apply, curl, testthat (>= 3.0.0)
Config/testthat/edition: 3
NeedsCompilation: yes
Packaged: 2026-08-20 18:15:17 UTC; apandini
Author: Nancy D'Arminio [aut] (ORCID: <https://orcid.org/0000-0002-8065-2142>),
  Anna Marabotti [aut] (ORCID: <https://orcid.org/0000-0002-9510-5205>),
  Alessandro Pandini [aut, cph, cre] (ORCID:
    <https://orcid.org/0000-0002-4158-233X>)
Maintainer: Alessandro Pandini <alessandro.pandini@gmail.com>
Repository: CRAN
Date/Publication: 2026-08-25 15:10:09 UTC
Built: R 4.5.3; x86_64-w64-mingw32; 2026-08-25 21:15:05 UTC; windows
Archs: x64
