ATENA: A Web-Based Tool for Modelling Metal Oxide Nanoparticles Based on NanoFingerprint Quantitative Structure-Activity Relationships.

Abstract

Modelling size-realistic nanomaterials to analyse some of their properties, such as toxicity, solubility, or electronic structure, is a current challenge in computational and theoretical chemistry. The representation of the all-atom three-dimensional structure of a nanocompound would be ideal, as it could account explicitly for structural effects. However, the use of the whole structure is tedious due to the high data management and the structural complexity that accompanies the surface of the nanoparticle. Developing appropriate tools that enable a quantitative analysis of the structure, as well as the selection of regions of interest such as the core-shell, is a crucial step toward enabling the efficient analysis and processing of model nanostructures. The aim of this study was twofold. First, we defined the NanoFingerprint, which is a representation of a nanocompound in the form of a vector based on its 3D structure. The local relationship between atoms, i.e., their coordination within successive layers of neighbours, allows the characterisation of the local structure through the atom connectivity, maintaining the information of the three-dimensional structure but increasing the management ability. Second, we present a web server, called ATENA, to generate NanoFingerprints and other tools based on the 3D structure of the nanocompounds. A case study is reported to show the validity of our new fingerprint tool and the usefulness of our server. The scientific community and also private companies have a new tool based on a public web server for exploring the toxicity of nanocompounds.