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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. © 2015 The Author. All rights reserved.

Registro:

Documento: Artículo
Título:CG2AA: Backmapping protein coarse-grained structures
Autor:Lombardi, L.E.; Martí, M.A.; Capece, L.
Filiación:Dto. de Matematica, Fac. de Ciencias Exactas y Naturales, Univ. de Buenos Aires, Argentina
Dto. de Química Biologica, IQUIBICEN, Univ. de Buenos Aires, Argentina
Dto. de Química Inorganica, Analítica y Química Física, INQUIMAE-CONICET, Univ. de Buenos Aires, Caba, C1428EGA, Argentina
Palabras clave:protein; algorithm; chemistry; molecular dynamics; software; Algorithms; Molecular Dynamics Simulation; Proteins; Software
Año:2016
Volumen:32
Número:8
Página de inicio:1235
Página de fin:1237
DOI: http://dx.doi.org/10.1093/bioinformatics/btv740
Título revista:Bioinformatics
Título revista abreviado:Bioinformatics
ISSN:13674803
CODEN:BOINF
CAS:protein, 67254-75-5; Proteins
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13674803_v32_n8_p1235_Lombardi

Referencias:

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Citas:

---------- APA ----------
Lombardi, L.E., Martí, M.A. & Capece, L. (2016) . CG2AA: Backmapping protein coarse-grained structures. Bioinformatics, 32(8), 1235-1237.
http://dx.doi.org/10.1093/bioinformatics/btv740
---------- CHICAGO ----------
Lombardi, L.E., Martí, M.A., Capece, L. "CG2AA: Backmapping protein coarse-grained structures" . Bioinformatics 32, no. 8 (2016) : 1235-1237.
http://dx.doi.org/10.1093/bioinformatics/btv740
---------- MLA ----------
Lombardi, L.E., Martí, M.A., Capece, L. "CG2AA: Backmapping protein coarse-grained structures" . Bioinformatics, vol. 32, no. 8, 2016, pp. 1235-1237.
http://dx.doi.org/10.1093/bioinformatics/btv740
---------- VANCOUVER ----------
Lombardi, L.E., Martí, M.A., Capece, L. CG2AA: Backmapping protein coarse-grained structures. Bioinformatics. 2016;32(8):1235-1237.
http://dx.doi.org/10.1093/bioinformatics/btv740