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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...

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Detalles Bibliográficos
Autores principales: Alsharif, Shada A., Power, David, Rouse, Ian, Lobaskin, Vladimir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
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.
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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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