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"The production of nanomaterials increases every year exponentially and therefore the probability that they could cause adverse outcomes for human health and the environment also expands rapidly.Nanotechnology has emerged at the forefront of science and technology developments.This is due to the fact that nanoparticles(NPs)have a wide range of applications in different aspects of human life.However,there is also the other,disturbing side of fast advances in nanotechnology.This side is often hidden by companies which are only concern in increasing their short term profits.Therefore,it is a crucial role of scientists to uncover potential side effects of nanoparticles,inform the public,and provide solutions to the possible problems.The truth is that due to unique properties of NPs they could be harmful to the environment and humans.There are various experimental techniques that are used to study different properties of nanomaterials,including their toxicity.However,such techniques are expensive to use and time consuming.There is a necessity to develop alternative methods,easy to use,fast,and efficient. Computational chemistry provides diverse tools that could evaluate molecular interactions among various species including nanoparticles and models of different biological species,and predict their properties and biological activities.The talk will be devoted to discussion of new challenges that nanomaterials create for the society.A part of the lecture will cover development of novel computational approaches, appropriate for evaluation of properties and activities of nanostructures.Current status of Nano‐QSAR models will be discussed.The obtained results could be used as a first step in developing mechanisms that explain complex interactions of nanomaterials with biomolecules. We proposed two types of mechanisms of toxic action supported by the nano‐QSAR model, which collectively govern the toxicity of metal oxide nanoparticles to the human keratinocyte cell line(HaCaT).The comparison of the toxicity of metal oxide nanoparticles to bacteria Escherichia coli(prokaryotic system)and a human keratinocyte cell line(eukaryotic system), resulted in the hypothesis that different modes of toxic action occur between prokaryotic and eukaryotic systems."