The research activity will consist of development and application of forefront computational modeling techniques. In close connection to the nature of the materials/phenomena under study, our 'in silico' approach will employ a so-called 'multiscale' scheme, where several spatial (from atoms to bulk) and temporal (from fs to ns) scales are consistently simulated in order to cover all the undergoing physico-chemical processes involving the bio-material.

In more details, the envisaged activity pertains:

• developments aimed to ab initio molecular dynamic simulations for molecular solutions. In particular, novel hybrid quantum mechanical /molecular mechanics methods, and the description of several  thermodynamic ensembles will be considered
• developments of advanced so-called embedding methodologies,  in which several spatial (from atoms to bulk)  scales are consistently simulated at quantum mechanical level;
• selected applications will be performed, ranging from from chemisorptions of biomolecules on nanotubes and/or nanowires, to biosensors, for tunable drug delivery and biosensing devices.