Characterisation of the free energy landscapes of proteins using NMR-guided metadynamics

by Daniele Granata (Temple University, USA)

Wednesday 24 Sept 2014, 10:00 → 11:00 Europe/Rome

Aula Rasetti (Dipartimento di Fisica - Ed. G.Marconi)

The free energy landscape of a protein provides a vivid thermodynamic illustration of the states it populates, of their populations and pathways of interconversion. However, it is very challenging as it requires an extensive sampling. I describe here a method of achieving this goal with limited computational resources by incorporating NMR data as collective variables in metadynamics simulations.