The Computational Physics group at the University of Cagliari (UCA) is a leading group in Italy for numerical simulations in materials science. Since 2003 they have a subgroup active in biophysics. The biophysics group consists of about 14 researchers (6 PhD students, 3 Postdocs and 5 Faculty members) with expertise in several computational and theoretical approaches, ranging from classical MD simulations, biased methods, QM and QM/MM techniques, statistical mechanics approaches. GPU facilities are available locally and access to national and international computer centres are possible via specific grants. 3 PhD students and 3 master students are presently involved in the research of the group. In the past PR has supervised or co-supervised 9 PhD students and 16 master students.
The UCA group participated in the Marie-Curie Research Training Networks MRTN-CT 2005-019335 (Translocation) and in COST action BM0701 ATENS (Antibiotic transport and efflux: New strategies to combat bacterial resistance). Additionally, several computer grants at national and European level have been obtained by the UCA group. National research funding also supports the group. Paolo Ruggerone is member and vice-coordinator of the board of the PhD School at the University of Cagliari.
Role: Molecular simulation of the association porin/antibiotics, efflux pumps/antibiotics, and efflux pumps/inhibitors to identify the structural determinants to be used for rational drug design.
Key facilities and infrastructure. Several techniques are available: Classical and ab-initio Molecular Dynamics (MD) simulations, accelerated dynamics, QM/MM scheme, kinetic Monte Carlo methods and with the IIF Post-Doc some new Monte Carlo/hybrid schemes for efficient sampling. The variety of calculation techniques allows tackling structural and transporting properties of biologically relevant molecular systems at different levels of accuracy and scales. Large computational facilities are available through national and European grants (Prace/Deisa/Iscra/HPC-Europa) with European computer centers like Cineca (Bologna) in Italy.