COMPUTER-SIMULATION OF PROTEIN MOTION

The application of molecular dynamics computer simulation methods to s tudy the dynamics of proteins is reviewed with an eye to its possibili ties and limitations. Examples are given, mainly using nanosecond traj ectories of the proteins bovine pancreatic trypsin inhibitor and lysoz yme, of the different protein properties, of which the dynamics can be or cannot be sampled on a nanosecond time scale. It is concluded that the major asset of the simulation technique is that the different fac tors contributing to the dynamics of a particular process can be analy zed at atomic detail, as long as one has sampled the appropriate time scale.