Computed spectra provide the most direct route to interpret spectral features arising from interactions with lipids, water, proteins, ions, and other small molecules. Computing spectra from structural ensembles requires the use of models, such as electrostatic maps, which translate the local electrostatic environment around each oscillator to a frequency shift (118). The advantage of these maps is that they provide a computationally tractable means of generating spectra for systems that contains hundreds of oscillators due to their computational efficiency (119). These structurebased vibrational models provide a one-to-one comparison between experiment and simulation, and a route to interpret complex lineshapes in terms of local environments. Only short trajectories are required, allowing for very large or complex systems to be simulated. Overall, MD simulations for relatively uniform membranes have become increasingly reliable, with simulated results now achieving near-quantitative agreement with experiment in certain systems (111, 120, 121).