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Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin

A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparticles (NPs). For the proteins, “minimalist” models...

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Detalles Bibliográficos
Autores principales: Brancolini, Giorgia, Lopez, Hender, Corni, Stefano, Tozzini, Valentina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6719018/
https://www.ncbi.nlm.nih.gov/pubmed/31398866
http://dx.doi.org/10.3390/ijms20163866
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author Brancolini, Giorgia
Lopez, Hender
Corni, Stefano
Tozzini, Valentina
author_facet Brancolini, Giorgia
Lopez, Hender
Corni, Stefano
Tozzini, Valentina
author_sort Brancolini, Giorgia
collection PubMed
description A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparticles (NPs). For the proteins, “minimalist” models at the one-bead-per residue (Cα-based) level and with implicit solvent are well established. For the gold NPs, widely explored for biotechnological applications, mesoscale (MS) models treating the NP core with a single spheroidal object are commonly proposed. In this representation, the surface details (coating, roughness, etc.) are lost. These, however, and the specificity of the functionalization, have been shown to have fundamental roles for the interaction with proteins. We presented a mixed-resolution coarse-grained (CG) model for gold NPs in which the surface chemistry is reintroduced as superficial smaller beads. We compared molecular dynamics simulations of the amyloid β2-microglobulin represented at the minimalist level interacting with NPs represented with this model or at the MS level. Our finding highlights the importance of describing the surface of the NP at a finer level as the chemical-physical properties of the surface of the NP are crucial to correctly understand the protein-nanoparticle association.
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spelling pubmed-67190182019-09-10 Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin Brancolini, Giorgia Lopez, Hender Corni, Stefano Tozzini, Valentina Int J Mol Sci Article A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparticles (NPs). For the proteins, “minimalist” models at the one-bead-per residue (Cα-based) level and with implicit solvent are well established. For the gold NPs, widely explored for biotechnological applications, mesoscale (MS) models treating the NP core with a single spheroidal object are commonly proposed. In this representation, the surface details (coating, roughness, etc.) are lost. These, however, and the specificity of the functionalization, have been shown to have fundamental roles for the interaction with proteins. We presented a mixed-resolution coarse-grained (CG) model for gold NPs in which the surface chemistry is reintroduced as superficial smaller beads. We compared molecular dynamics simulations of the amyloid β2-microglobulin represented at the minimalist level interacting with NPs represented with this model or at the MS level. Our finding highlights the importance of describing the surface of the NP at a finer level as the chemical-physical properties of the surface of the NP are crucial to correctly understand the protein-nanoparticle association. MDPI 2019-08-08 /pmc/articles/PMC6719018/ /pubmed/31398866 http://dx.doi.org/10.3390/ijms20163866 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Brancolini, Giorgia
Lopez, Hender
Corni, Stefano
Tozzini, Valentina
Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title_full Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title_fullStr Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title_full_unstemmed Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title_short Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin
title_sort low-resolution models for the interaction dynamics of coated gold nanoparticles with β2-microglobulin
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6719018/
https://www.ncbi.nlm.nih.gov/pubmed/31398866
http://dx.doi.org/10.3390/ijms20163866
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