title: CG2AA: backmapping protein coarse-grained structures.
abstract: Coarse grain (CG) models allow long-scale simulations with a much lower computational cost than that of all-atom simulations. However, the absence of atomistic detail impedes the analysis of specific atomic interactions that are determinant in most interesting biomolecular processes. In order to study these phenomena, it is necessary to reconstruct the atomistic structure from the CG representation. This structure can be analyzed by itself or be used as an onset for atomistic molecular dynamics simulations. In this work, we present a computer program that accurately reconstructs the atomistic structure from a CG model for proteins, using a simple geometrical algorithm.
  
  
  
  The software is free and available online at http://www.ic.fcen.uba.ar/cg2aa/cg2aa.py
  
  
  
  Supplementary data are available at Bioinformatics online.
  
  
  
  lula@qi.fcen.uba.ar.
authors.affiliation: Dto. De Matemática - Instituto De Cálculo, Fac. de Ciencias Exactas y Naturales, Univ. De Buenos Aires..
authors.forename: Leandro E
authors.initials: LE
authors.lastname: Lombardi
authors.affiliation: Dto. De Química Biológica - IQUIBICEN-CONICET, Fac. De Ciencias Exactas Y Naturales, Univ. de Buenos Aires..
authors.forename: Marcelo A
authors.initials: MA
authors.lastname: Martí
authors.affiliation: Dto. De Química Inorgánica, Analítica Y Química Física - INQUIMAE-CONICET, Fac. De Ciencias Exactas Y Naturales, Univ. De Buenos Aires, Cdad. Universitaria, CABA C1428EGA, Argentina.
authors.forename: Luciana
authors.initials: L
authors.lastname: Capece
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins