• Corpus ID: 220404265

Advanced in silico characterization of nanomaterials for nanoparticle toxicology

  title={Advanced in silico characterization of nanomaterials for nanoparticle toxicology},
  author={Ian Rouse and David Power and Erik G. Brandt and M Schneemilch and Konstantinos T. Kotsis and Nick Quirke and Alexander P. Lyubartsev and Vladimir Lobaskin},
  journal={arXiv: Materials Science},
Nanomaterials possess a wide range of potential applications due to their novel properties compared to bulk matter, but these same properties may represent an unknown risk to health. Experimental safety testing cannot keep pace with the rate at which new nanoparticles are developed and, being lengthy and expensive, often hinders the development of technology. An economic alternative to in vitro and in vivo testing is offered by nanoinformatics, potentially enabling the quantitative relation of… 

Figures and Tables from this paper

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

This work demonstrates how information about adsorption affinity of proteins onto nanoparticles can be obtained from first principles with minimum experimental input, and develops statistical models for predicting the binding energy of proteins, enabling the rapid characterization of the affinity of nanoparticles to a wide range of proteins.

Predicting nanoparticle uptake by biological membranes: theory and simulation

ABSTRACT We describe a new approach which predicts the level of internalisation or complete wrapping of nanoparticles by liposomes in solution. It is based on a generalisation of elastic thin film



Computational chemistry

Identifying molecules that might fulfil the stringent criteria necessary to become a drug from the vast number of possibilities has often been likened to searching for a needle in a haystack. Two

Intermolecular And Surface Forces

Refractive Index Database

  • https://refractiveindex.info, accessed: 01
  • 2020


  • Top. Med. Chem. 2015, 15
  • 1930

References for Supporting Information

  • 2017


  • Rev. B 1991, 43
  • 1993


  • 2018, 148, 194704; Erratum
  • 2019

Nanoinformatics 2030

  • Eds. A. Haase, F. Claessig, EU NanoSafety Cluster
  • 2018