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Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes

Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions o...

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Detalles Bibliográficos
Autores principales: Lee, Hwankyu, Larson, Ronald G.
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2663896/
https://www.ncbi.nlm.nih.gov/pubmed/19158654
http://dx.doi.org/10.3390/molecules14010423
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author Lee, Hwankyu
Larson, Ronald G.
author_facet Lee, Hwankyu
Larson, Ronald G.
author_sort Lee, Hwankyu
collection PubMed
description Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions of cationic dendrimers with lipid bilayers. The CG simulations with explicit lipid and water capture bilayer penetration and pore formation, showing that pore formation is enhanced at high dendrimer concentration, but suppressed at low temperature and high salt concentration, in agreement with experiments. Cationic linear polymers have also been simulated, but do not perforate membranes, evidently because by deforming into a pancake, the charges on a linear polymer achieve intimate contact with a single bilayer leaflet. The relatively rigid dendrimers, on the other hand, penetrate the bilayer, because only by interacting with both leaflets can they achieve a similar degree of contact between charged groups. Also, a “dendrimer-filled vesicle” structure for the dendrimer-membrane interaction is predicted by mesoscale thermodynamic simulations, in agreement with a picture derived from experimental observations. In simulations of complexes of dendrimer and polyelectrolyte, anionic linear chains wrap around the cationic dendrimer and penetrate inside it. Overall, these new results indicate that simulations can now provide predictions in excellent agreement with experimental observations, and provide atomic-scale insights into dendrimer structure and dynamics.
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spelling pubmed-26638962009-04-01 Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes Lee, Hwankyu Larson, Ronald G. Molecules Review Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions of cationic dendrimers with lipid bilayers. The CG simulations with explicit lipid and water capture bilayer penetration and pore formation, showing that pore formation is enhanced at high dendrimer concentration, but suppressed at low temperature and high salt concentration, in agreement with experiments. Cationic linear polymers have also been simulated, but do not perforate membranes, evidently because by deforming into a pancake, the charges on a linear polymer achieve intimate contact with a single bilayer leaflet. The relatively rigid dendrimers, on the other hand, penetrate the bilayer, because only by interacting with both leaflets can they achieve a similar degree of contact between charged groups. Also, a “dendrimer-filled vesicle” structure for the dendrimer-membrane interaction is predicted by mesoscale thermodynamic simulations, in agreement with a picture derived from experimental observations. In simulations of complexes of dendrimer and polyelectrolyte, anionic linear chains wrap around the cationic dendrimer and penetrate inside it. Overall, these new results indicate that simulations can now provide predictions in excellent agreement with experimental observations, and provide atomic-scale insights into dendrimer structure and dynamics. Molecular Diversity Preservation International 2009-01-19 /pmc/articles/PMC2663896/ /pubmed/19158654 http://dx.doi.org/10.3390/molecules14010423 Text en © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Review
Lee, Hwankyu
Larson, Ronald G.
Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title_full Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title_fullStr Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title_full_unstemmed Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title_short Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
title_sort multiscale modeling of dendrimers and their interactions with bilayers and polyelectrolytes
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2663896/
https://www.ncbi.nlm.nih.gov/pubmed/19158654
http://dx.doi.org/10.3390/molecules14010423
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