Séminaire externe - Ricardo Capelli

Abstract: Over the years, molecular dynamics has proven its ability in accurately and effectively simulating the dynamics of complex molecular systems. However, its application as a "computational microscope" for biologically relevant phenomena faces significant challenges due to technical constraints in computational power and algorithmic efficiency. Modeling concentration-dependent processes, such as aggregation and ligand binding, is nearly impossible using chemistry-based potentials in a realistic manner.

To address this, we introduce the Multi-eGO model, inspired by the structure-based model conceptualized in the 1970s. Beginning with an atomistic training simulation feasible on a standard workstation, we demonstrate the development of a potential capable of expanding the scale of the simulation in both time and size. This allows for the modeling of concentration-dependent processes at a quasi-atomistic level.