Summary
MD simulations reproduce experimental stability values to within about 1kcal/mol (1). This is estimated by comparing long trajectories from the same protein across different force fields.
1.
Lewis S, Hempel T, Jiménez-Luna J, Gastegger M, Xie Y, Foong AYK, et al. Scalable emulation of protein equilibrium ensembles with generative deep learning. Science. 2025;389(6761). Available from: https://doi.org/10.1126/science.adv9817