Molecular biophysics at the transition state: From statistical mechanics to AI

Investigating membrane proteins by QM/MM MD and machine learning in the Exascale era

9 Jul 2025, 09:00

50m

Palazzo Consolati - University of Trento

Oral contribution

Speaker

Paolo Carloni (Forschungszentrum Jülich GmbH)

Description

First principle quantum mechanical/molecular mechanics (QM/MM) molecular dynamics (MD) simulations constitute an excellent methodology for the study of quantum phenomena in biological systems. Here we will present QM/MM MD studies from our lab on receptors and transporters. These studies demonstrate the expanding domain of applicability of the approach, thanks to the advent of large parallel machines (such as the exascale computers) and ML.