Predicting a Molecule's Conformational Dynamics Over Time

A molecule's flexibility and how its shape changes over time need to be predicted, beyond what a single static structure alone can reveal.

References

• Shaw, D.E., Maragakis, P., Lindorff-Larsen, K., et al. "Atomic-Level Characterization." Science 330, no. 6002 (2010): 341–346.