In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles
Open Access
- 4 October 2020
- journal article
- research article
- Published by MDPI AG in Nanomaterials
- Vol. 10 (10), 1967
- https://doi.org/10.3390/nano10101967
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.Keywords
Funding Information
- Horizon 2020 (686098, 814572)
- Science Foundation Ireland (16/IA/4506)
This publication has 24 references indexed in Scilit:
- Nanoparticles in Construction Materials and Other Applications, and Implications of Nanoparticle UseMaterials, 2019
- A multiscale model of protein adsorption on a nanoparticle surfaceModelling and Simulation in Materials Science and Engineering, 2019
- The Adverse Outcome Pathway approach in nanotoxicologyComputational Toxicology, 2017
- Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver NanoparticlesACS Nano, 2014
- Template synthesis of zinc oxide nanoparticles entrapped in the zeolite Y matrix and applying them for thermal control paintMaterials Science in Semiconductor Processing, 2013
- Persistence of engineered nanoparticles in a municipal solid-waste incineration plantNature Nanotechnology, 2012
- Physical−Chemical Aspects of Protein Corona: Relevance to in Vitro and in Vivo Biological Impacts of NanoparticlesJournal of the American Chemical Society, 2011
- Diesel exhaust particulate (DEP) and nanoparticle exposures: What do DEP human clinical studies tell us about potential human health hazards of nanoparticles?Inhalation Toxicology, 2010
- Understanding biophysicochemical interactions at the nano–bio interfaceNature Materials, 2009
- Applications of gold nanoparticles in cancer nanotechnologyNanotechnology, Science and Applications, 2008