Veranstaltungsort: Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Lecture Hall

Am 13.04.2023 hält Dr. Paolo C. T. Souza einen Vortrag zum Semesterauftakt mit dem Titel "On the road to biomolecular design with the Martini coarse-grained model".

Title:

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

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 amapping 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.