CG2AA: Backmapping Protein Coarse-Grained Structures

LEANDRO E. LOMBARDI; MARCELO A. MARTI; LUCIANA CAPECE

BIOINFORMATICS (OXFORD, ENGLAND)

OXFORD UNIV PRESS

Lugar: Oxford; Año: 2015

1367-4803

Coarse-grained (CG) models allow long-scale simulationswith a much lower computational cost than that of all-atom (AA)simulations. However, the absence of atomistic detail impedesthe analysis of specific atomic interactions that are determinant inmost interesting biomolecular processes. In order to study thesephenomena, it is necessary to reconstruct the atomistic structure fromthe CG representation. This structure can be analyzed by itself or beused as an onset for atomistic molecular dynamics simulations. In thiswork we present a computer program that accurately reconstructs theatomistic structure from CG models from the force field developedin (Hills et al., 2010), using a simple geometrical algorithm.