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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 51: Complex Fluids and Soft Matter (joint session DY/CPP)

CPP 51.10: Vortrag

Freitag, 22. März 2024, 12:00–12:15, BH-N 243

Optimal low-resolution representations as a probe of a system's emergent features — •Raffaello Potestio — University of Trento, Trento, Italy

Gathering data from computer simulations of soft and biological matter systems is becoming increasingly easy as our available computational power keeps growing. While hoarding data is thus ``easy'', making sense of them is a fully different story. Here, I will illustrate how information can be extracted from data by leveraging reduced representations, that is, by looking at the system under examination in terms of a wisely chosen subset of its constituents - be these atoms, spins, pixels, or else. Taking the moves from the theory of bottom-up coarse-graining in soft matter, it is possible to show that the level of resolution at which a system is described can be leveraged as a magnifying glass to investigate its properties, and that a precise notion of optimal resolution level can be given that is tightly connected with its key emergent features.

Keywords: Coarse-graining; Data analysis; Biomolecules; Proteins; Multi-scale modelling