Molecular Modeling and Bioinformatics Research Group ICB Sassari

The molecular modeling group present at the ICB of Sassari has been formed since 2000 by Roberto Dallocchio and Alessandro Dessì. Due to their specific expertise in docking, virtual screening and molecular dynamics they support various research groups working at the Institute of Biomolecular Chemistry, and different, national and international, research groups. In collaboration with medicinal chemistry groups, they currently work on the design of novel biologically active compounds as drugs prototype on HIV-1 Integrase field, Carbonic Anhydrase, Influenza Virus PA Endonuclease, and Malaria. They also collaborate with agrochemistry groups for studies of fungal pathogens and with chemistry groups for the mechanistic aspect of halogen bond-driven interaction. For these groups, they performed several computational studies (conformational analyses, docking procedure, and molecular dynamics) and drug discovery methods (Structure-based Drug design). This applied computational approach is used in all steps of the drug research: particularly (structure-based drug design), on the drug optimization and for a better interpretation of biological results. The research goal focused mainly on the calculation of models, by computer facilities (serial and parallel computing resource present in Area) using software such as Gaussian, Amber, Autodock etc. As a group, they were also involved in the production of code as tools for data analysis of calculated data and pharmacological activities and in the generation of graphical interfaces to simplify the use of different processing.