Theoretical and computational modeling has proved tremendously successful in fields of traditional science and engineering. One of the greatest challenges for the computational society is to extend the success of computational modeling to emerging and interdisciplinary fields, in particular to nanoscience and nanotechnology. The proposed “Modeling and simulation of nanostructures” sub-conference will provide an opportunity for computational specialists to present and exchange experiences and ideas on applying theoretic methods/techniques in the fields of nanoscience and nanotechnology.