论文信息 - CG2AA: backmapping protein coarse-grained structures

CG2AA: backmapping protein coarse-grained structures

UNLABELLED 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. AVAILABILITY AND IMPLEMENTATION The software is free and available online at http://www.ic.fcen.uba.ar/cg2aa/cg2aa.py SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online. CONTACT lula@qi.fcen.uba.ar.

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