Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials

Tomasz Puzyn and Agnieszka Gajewicz (UG) at Jadavpur University in Kolkata, India

Group photoBetween 2 and 11 of April 2014 Prof. Puzyn and Dr. Gajewicz paid a short visit at Jadavpur University (Kolkata, India). This short visit has been conducted within BRIDGE II: Exchanging ideas developed simultaneously by different groups with similar profiles (computational-computational).

“During a seminar and general meeting we have exchanged information on the progress in the development of computational and methods within NanoBRIDGES project. We have discussed advantages and disadvantages of using different systems for describing nanoprticles’ structure, namely: (i) physico-chemical, interfacial, and processing parameters; (ii) descriptors derived from quantum-mechanical calculations; (iii) descriptors derived from computational processing of microscopic (SEM/TEM/AFM) images of the particles; (iv) descriptors based on anisotropy dimensions, as proposed by Glotzer and Solomon. We have discussed possibility of using/developing novel descriptors for nanoparticles coatings and periodic-based descriptors for metal oxide nanoparticles’ core.

Then, during a series of individual meetings with researchers from Jadavpur University involved in the project we were working on the development of novel Nano-QSAR models for nanoparticles. Especially interesting ideas would be using of topological descriptors in QSAR modeling for nanomaterials. This would become very practical alternative for extensive calculations at the level of Density Functional Theory, since they are based on simplified molecular models (molecular graphs). Thus, the time and cost of computations is much lower. Three research papers presenting the results of nano-QSAR modeling with use of these approaches will be published by the end of this year.

We have also discussed further directions of joint studies and the possibility of developing web-based freeware software.

This short visit was very fruitful. We expect to have at least three research papers on the application of Nano-QSAR for predicting toxicity of nanoparticles very soon.”


University of Gdansk
Faculty of Chemistry
ul. Wita Stwosza 63
80-952 Gdansk

European Commision