# ------------------------------------------------
# CITATION.cff file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "MDaRes" in publications use:'
type: software
license: GPL-3.0-only
title: 'MDaRes: MD Analysis of Residue Properties Using Structural Alphabets'
version: 0.0.2
doi: 10.32614/CRAN.package.MDaRes
abstract: 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) <https://doi.org/10.1093/bioinformatics/btt326>.
authors:
- family-names: D'Arminio
  given-names: Nancy
  email: nancydarminio67@gmail.com
  orcid: https://orcid.org/0000-0002-8065-2142
- family-names: Marabotti
  given-names: Anna
  email: amarabotti@unisa.it
  orcid: https://orcid.org/0000-0002-9510-5205
- family-names: Pandini
  given-names: Alessandro
  email: alessandro.pandini@gmail.com
  orcid: https://orcid.org/0000-0002-4158-233X
repository: https://alepandini.r-universe.dev
commit: 4f28c3367a3128a2905ac4378469d336664ee704
date-released: '2026-08-25'
contact:
- family-names: Pandini
  given-names: Alessandro
  email: alessandro.pandini@gmail.com
  orcid: https://orcid.org/0000-0002-4158-233X