Data from: Trajectory-based training enables protein simulations with accurate folding and Boltzmann ensembles in cpu-hours

John M. Jumper, Nabil F. Faruk, Karl F. Freed & Tobin R. Sosnick
An ongoing challenge in protein chemistry is to identify the underlying interaction energies that capture protein dynamics. The traditional trade-off in biomolecular simulation between accuracy and computational efficiency is predicated on the assumption that detailed force fields are typically well-parameterized, obtaining a significant fraction of possible accuracy. We re-examine this trade-off in the more realistic regime in which parameterization is a greater source of error than the level of detail in the force field. To...
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