The proposed research project will be coordinated by Cristian Morari in the Department of Molecular and Biomolecular Physics (DMBF). A powerful computing facility and dedicated software packages for molecular modeling is currently available. IBM iDataPlex cluster containing: 4*IBMx3650 M4 management nodes equipped with: - 1* Sandy Bridge-EP 6-core Intel(R) Xeon(R) CPU E5-2667 @ 2.90GHz - 32 Gb 32 IBM dx360 M4 compute nodes equipped with: - 2*Sandy Bridge-EP 8-core Intel(R) Xeon(R) CPU E5- 665 @ 2.40GHz - 64 Gb of which 2 compute nodes equipped with: -1 NVIDIA Tesla M2090 GPU.