CG2AA: Backmapping protein coarse-grained structures
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 stu...
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paper:paper_13674803_v32_n8_p1235_Lombardi2023-06-08T16:12:11Z CG2AA: Backmapping protein coarse-grained structures Martí, Marcelo Adrián Capece, Luciana protein algorithm chemistry molecular dynamics software Algorithms Molecular Dynamics Simulation Proteins Software 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. Fil:Martí, M.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Capece, L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13674803_v32_n8_p1235_Lombardi http://hdl.handle.net/20.500.12110/paper_13674803_v32_n8_p1235_Lombardi |
institution |
Universidad de Buenos Aires |
institution_str |
I-28 |
repository_str |
R-134 |
collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
topic |
protein algorithm chemistry molecular dynamics software Algorithms Molecular Dynamics Simulation Proteins Software |
spellingShingle |
protein algorithm chemistry molecular dynamics software Algorithms Molecular Dynamics Simulation Proteins Software Martí, Marcelo Adrián Capece, Luciana CG2AA: Backmapping protein coarse-grained structures |
topic_facet |
protein algorithm chemistry molecular dynamics software Algorithms Molecular Dynamics Simulation Proteins Software |
description |
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. |
author |
Martí, Marcelo Adrián Capece, Luciana |
author_facet |
Martí, Marcelo Adrián Capece, Luciana |
author_sort |
Martí, Marcelo Adrián |
title |
CG2AA: Backmapping protein coarse-grained structures |
title_short |
CG2AA: Backmapping protein coarse-grained structures |
title_full |
CG2AA: Backmapping protein coarse-grained structures |
title_fullStr |
CG2AA: Backmapping protein coarse-grained structures |
title_full_unstemmed |
CG2AA: Backmapping protein coarse-grained structures |
title_sort |
cg2aa: backmapping protein coarse-grained structures |
publishDate |
2016 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13674803_v32_n8_p1235_Lombardi http://hdl.handle.net/20.500.12110/paper_13674803_v32_n8_p1235_Lombardi |
work_keys_str_mv |
AT martimarceloadrian cg2aabackmappingproteincoarsegrainedstructures AT capeceluciana cg2aabackmappingproteincoarsegrainedstructures |
_version_ |
1768545241896321024 |