Structural Characterization of Biomolecules through Atomistic Simulations Guided by DEER Measurements (Structure)

Spectroscopic techniques to monitor functional changes in biomolecular structures, such as double electron-electron resonance, are of difficult interpretation. To address this problem, Marinelli and Fiorin devised a method to optimally combine experiments and molecular simulations. After benchmarking, they applied the approach to a binding protein, resulting in key mechanistic insights.