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In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles
The free energy of adsorption of proteins onto nanoparticles offers an insight into the biological activity of these particles in the body, but calculating these energies is challenging at the atomistic resolution. In addition, structural information of the proteins may not be readily available. In...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7601895/ https://www.ncbi.nlm.nih.gov/pubmed/33020391 http://dx.doi.org/10.3390/nano10101967 |
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author | Alsharif, Shada A. Power, David Rouse, Ian Lobaskin, Vladimir |
author_facet | Alsharif, Shada A. Power, David Rouse, Ian Lobaskin, Vladimir |
author_sort | Alsharif, Shada A. |
collection | PubMed |
description | The free energy of adsorption of proteins onto nanoparticles offers an insight into the biological activity of these particles in the body, but calculating these energies is challenging at the atomistic resolution. In addition, structural information of the proteins may not be readily available. In this work, we demonstrate how information about adsorption affinity of proteins onto nanoparticles can be obtained from first principles with minimum experimental input. We use a multiscale model of protein–nanoparticle interaction to evaluate adsorption energies for a set of 59 human blood serum proteins on gold and titanium dioxide (anatase) nanoparticles of various sizes. For each protein, we compare the results for 3D structures derived from experiments to those predicted computationally from amino acid sequences using the I-TASSER methodology and software. Based on these calculations and 2D and 3D protein descriptors, we develop statistical models for predicting the binding energy of proteins, enabling the rapid characterization of the affinity of nanoparticles to a wide range of proteins. |
format | Online Article Text |
id | pubmed-7601895 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-76018952020-11-01 In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles Alsharif, Shada A. Power, David Rouse, Ian Lobaskin, Vladimir Nanomaterials (Basel) Article The free energy of adsorption of proteins onto nanoparticles offers an insight into the biological activity of these particles in the body, but calculating these energies is challenging at the atomistic resolution. In addition, structural information of the proteins may not be readily available. In this work, we demonstrate how information about adsorption affinity of proteins onto nanoparticles can be obtained from first principles with minimum experimental input. We use a multiscale model of protein–nanoparticle interaction to evaluate adsorption energies for a set of 59 human blood serum proteins on gold and titanium dioxide (anatase) nanoparticles of various sizes. For each protein, we compare the results for 3D structures derived from experiments to those predicted computationally from amino acid sequences using the I-TASSER methodology and software. Based on these calculations and 2D and 3D protein descriptors, we develop statistical models for predicting the binding energy of proteins, enabling the rapid characterization of the affinity of nanoparticles to a wide range of proteins. MDPI 2020-10-04 /pmc/articles/PMC7601895/ /pubmed/33020391 http://dx.doi.org/10.3390/nano10101967 Text en © 2020 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 Alsharif, Shada A. Power, David Rouse, Ian Lobaskin, Vladimir In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title | In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title_full | In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title_fullStr | In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title_full_unstemmed | In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title_short | In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles |
title_sort | in silico prediction of protein adsorption energy on titanium dioxide and gold nanoparticles |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7601895/ https://www.ncbi.nlm.nih.gov/pubmed/33020391 http://dx.doi.org/10.3390/nano10101967 |
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