Seminar by Dr. Paulo Cesar Telles de Souza

CNRS and University of Lyon (France)

On the road to biomolecular design with the Martini coarse-grained model

The Martini model is among the most popular coarse-grained (CG) models in the field of biomolecular simulation, due to its easy-to-use building block principle. Martini relies on a mapping of two to four non-hydrogen atoms and has been parameterized using a top-down approach with thermodynamic data as the main target. With its growing use, however, several shortcomings have become apparent. These limitations pushed us to fully reparametrize the CG beads - the fundamental building blocks of Martini - largely untouched since 2007. In this talk, I will revisit the new Martini 3 model, showing its key features and some of the future developments which are coming. I will also show and discuss applications of the Martini 3 model in the design of drug and delivery systems, including the current challenges to routinely employe the model in academic and industrial discovery pipelines.