Deciphering the mode of action of AMPs requires integrating experimental and computational techniques. MD simulations have emerged as indispensable tools for providing atomistic-level insights, offering a detailed and dynamic view of AMPs' mechanisms of action. These simulations allow to quantify changes in membrane fluidity (e.g., lipid diffusion and lipid nanodomain formation ), acyl chain order parameters, membrane thinning, and hydrogen bonding. Long, unbiased simulations may also fully reconstruct the mechanism of action for some peptides. Biased pulling simulations are used to quantitatively determine the energetic profile of membrane approach and permeation, allowing to analyze the partition coefficients across different lipid compositions . MD simulations are particularly impactful for studying the large class of membrane-active AMPs, whose mechanisms demand dynamic structural modeling. Current trends highlight four areas for improvement to maximize their utility in AMP design: