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
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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
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Palabras clave: | protein; algorithm; chemistry; molecular dynamics; software; Algorithms; Molecular Dynamics Simulation; Proteins; Software |
Año: | 2016
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Volumen: | 32
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Número: | 8
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Página de inicio: | 1235
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Página de fin: | 1237
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DOI: |
http://dx.doi.org/10.1093/bioinformatics/btv740 |
Título revista: | Bioinformatics
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Título revista abreviado: | Bioinformatics
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ISSN: | 13674803
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CODEN: | BOINF
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CAS: | protein, 67254-75-5; Proteins
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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