John L. Klepeis

TL;DR: A new force field, which is termed Amber ff99SB‐ILDN, exhibits considerably better agreement with the NMR data and is validated against a large set of experimental NMR measurements that directly probe side‐chain conformations.

TL;DR: This work presents several new algorithms and implementation techniques that significantly accelerate parallel MD simulations compared with current state-of-the-art codes, including a novel parallel decomposition method and message-passing techniques that reduce communication requirements, as well as novel communication primitives that further reduce communication time.

TL;DR: A massively parallel machine called Anton is described, which should be capable of executing millisecond-scale classical MD simulations of such biomolecular systems and has been designed to use both novel parallel algorithms and special-purpose logic to dramatically accelerate those calculations that dominate the time required for a typical MD simulation.

TL;DR: Recent advances in algorithms, software, and computer hardware have made microsecond-timescale simulations with tens of thousands of atoms practical, with millisecond- timescale simulations on the horizon.

TL;DR: The extent to which current force fields reproduce (and fail to reproduce) certain relevant properties for which such comparisons are possible is examined.