2.4 Prediction of NMR spectra from MD simulations Simulation methodology developed previously for predicting EPR spectra of molecular systems with introduced spin labels and probes from MD trajectories has been adapted for the simulation of H NMR lineshapes. The MD-EPR methodology has been successfully applied to various complex molecular systems, including proteins, liquid crystals, lyotropic mesophases, lipid membranes and DNA fragments. This trajectory-based approach employs the Liouville von Neumann equation in the semi-classical approximation, often called the Langevin form of the Stochastic Liouville Equation: 𝑑𝝆(𝑡) 𝑑𝑡 = -𝑖𝐿 ̂(𝑡)𝝆(𝑡)