Using biomolecular simulations to interpret experimental data

Abstract

On the molecular level, life is orchestrated through an interplay of many biomolecules. To gain any detailed understanding of biomolecular function, one needs to know their structure. Yet the structural characterization of many important biomolecules and their complexes - typically preceding any detailed mechanistic exploration of their function- remains experimentally challenging. Biomolecular simulations are a powerful tool to interpret ambiguous experimental data. One challenge is the optimal weighting of experimental information against the biophysical model.