Nanoscience and technology have made a big impact on modern medicine, energy and other areas. However, nanotoxicity has become a worldwide concern due to the adverse effects induced by nanomaterials. We want to create novel calculated nano-properties (e.g. nano-surface descriptors) of nanomaterials and develop novel nano-toxicity models that could be shared to the research communities. This project will lead to the design of novel nanomaterials with low toxicity and desired bioactivities.