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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Detalles Bibliográficos
Autores principales: Lombardi, L.E., Martí, M.A., Capece, L.
Formato: JOUR
Materias:
protein
algorithm
chemistry
molecular dynamics
software
Algorithms
Molecular Dynamics Simulation
Proteins
Software
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_13674803_v32_n8_p1235_Lombardi
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_13674803_v32_n8_p1235_Lombardi
record_format dspace
spelling todo:paper_13674803_v32_n8_p1235_Lombardi2023-10-03T16:11:34Z CG2AA: Backmapping protein coarse-grained structures Lombardi, L.E. Martí, M.A. Capece, L. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Lombardi, L.E.
Martí, M.A.
Capece, L.
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.
format JOUR
author Lombardi, L.E.
Martí, M.A.
Capece, L.
author_facet Lombardi, L.E.
Martí, M.A.
Capece, L.
author_sort Lombardi, L.E.
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
url http://hdl.handle.net/20.500.12110/paper_13674803_v32_n8_p1235_Lombardi
work_keys_str_mv AT lombardile cg2aabackmappingproteincoarsegrainedstructures
AT martima cg2aabackmappingproteincoarsegrainedstructures
AT capecel cg2aabackmappingproteincoarsegrainedstructures
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