In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles

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Title: In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles
Authors: Alsharif, Shada A.Power, DavidRouse, IanLobaskin, Vladimir
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Date: 4-Oct-2020
Online since: 2021-06-21T15:44:45Z
Abstract: 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.
Funding Details: European Commission Horizon 2020
Science Foundation Ireland
Funding Details: Royal Embassy of Saudi Arabia
Tabuk University
Type of material: Journal Article
Publisher: MDPI
Journal: Nanomaterials
Volume: 10
Issue: 10
Copyright (published version): 2020 the Authors
Keywords: NanoparticleProtein adsoptionProteins 3D struturesBio-nano interfaceMultiscale modelling
DOI: 10.3390/nano10101967
Language: en
Status of Item: Peer reviewed
This item is made available under a Creative Commons License:
Appears in Collections:Physics Research Collection

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