Computational pharmacology ’made in USI’ scores again

Another important result for research in computational pharmacology "made in USI": Prof. Vittorio Limongelli of the Faculty of Biomedical Sciences and his PhD candidate Stefano Raniolo have developed a protocol that allows to simulate accurately the interaction between a drug and its molecular "target". The method has been published in the top , where only two other groups in this field have published so far. After the competitive PRACE grant obtained for a project of "repositioning" drugs against coronavirus ( more information ), and after the publications on Nature Methods of the first public repository of molecular simulation protocols and models ( more information ) and on Nature Communications of a new powerful computational tool to select more rapidly drug candidates ( more information ), a fourth outstanding achievement has arrived - within a few months - for the research group of Prof. Limongelli at the Institute of Computational Science (ICS), thanks to the publication of the protocol called "Funnel-Metadynamics Advanced Protocol (FMAP)". The protocol uses a specific computational technique to reproduce in silico the way how a drug interacts with its target. One of its salient elements is the overcoming of the historical interpretation of drug / target interaction as a static "lock and key" model, in favour of a more rigorous and comprehensive description of what is actually a dynamic "dance" between molecules. "The protocol brings a significant benefit to the work we are doing in the field of drug design", says Prof. Limongelli.