Tomasz Puzyn (UG) at A.V. Bogatsky Phys.-Chemical Institute, National Academy of Science of Ukraine (PCI) in Odessa

This short visit (13-24.08.2013) 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 four 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.

Then, during a series of individual meetings with researchers from PCI involved in the project we were working on the development and application of Simplex representation of molecular structure (SiRMS) to be used for modeling nanoparticles. SiRMS descriptors would become very practical alternative for extensive calculations at the level of Density Functional Theory, since they are based on simplified molecular models. Thus, the time and cost of computations is much lower. A research paper presenting the results of nano-QSAR modeling with use of SiRMS descriptors is expected to be published at the end of this year. We have also discussed further direction of the studies and the possibility of implement tools for calculating SiRMS descriptors in freeware software.

Although the visit was very short, it was very fruitful. We expect to have a joint research paper on the application of SiRMS descriptors for predicting toxicity of metal oxide nanoparticles very soon. Our joint research plans, including visits of the researchers from PCI at UG have been planned. Finally, I had an opportunity to practice supervising of PhD students, discuss that matter with more experienced professors, and familiarize myself with the project management, project financing and related procedures at PCI. This is personally important for me, as a leader of a research group.