Modeling of Interactions of Nanomaterials with Biomolecules

For over 30 years computational chemistry methods have been successfully applied to characterize various molecules and their interactions. Unique properties of nanomaterials have created new challenges for computational chemists - the large (in molecular scale) size of nanoparticles prevents using in such studies rigorous quantum mechanical methods, however their distinctive characteristics require application of accurate calculations.

This talk highlights our recent accomplishments related to investigation of interactions of nanomaterials with the other vital and challenging class of species - biomolecules. Our methodology incorporates calibration of the DFT approaches for efficient predictions of properties and structures of model species and applications of methods that combine theory with empirical parameters to study phenomena involving larger systems. Investigated biological species include DNA bases and base pairs and among studied nanoparticles are fullerenes, carbon nanotubes, metal and metal oxide clusters. A unique and novel development of Quantitative Structure - Activity Relationships (QSAR) approach for prediction properties of nanospecies and environmental effects of nano-size materials will be also discussed.