Advances in free-energy-based simulations of protein folding and ligand binding

- Molecular dynamics is reaching longer timescales faster than Moore's law's rate.
- Improved sampling algorithms, force fields and computers drive advances.
- At current rate of advance, many single domain proteins will be foldable in five years.
- Computed ligand binding affinities can be accurately compared with experiment.
- Force fields have improved to make prediction, and not only postdiction, possible.