The inter and intra-cellular signaling, the molecular recognition event of sensing devices, and the interaction between nanomaterials and living matter are all complex phenomena whose investigation can strongly benefit of effective computational modeling. In particular, the synergistic combination of theoretical and experimental approaches allows one to understand and to dissect the subtle structure-property relationships that influence the effectiveness and the specificity of the system of interest.
By pursuing the aim of a direct comparison between experiments and simulations, the activity aims at developing a valuable tool for supporting the interpretation of ambiguous laboratory outputs and for driving the design of new materials toward new experimental directions.
Molecular and quantum mechanics computations (MQMC
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.