MODELING LARGE-SCALE DYNAMICS OF PROTEINS

We study a dynamical model for the large-scale motions of bovine pancr eatic trypsin inhibitor in vacuum. The model is obtained by projecting Newton equations onto some set of anharmonic modes. We compare the st atistics of the so-obtained trajectories with those obtained by standa rd techniques, and conclude that our dynamical model is able to reprod uce fairly well the average properties of the large-scale motions of t his protein. Moreover, it allows for time steps one order of magnitude larger than the standard ones. (C) 1998 John WiIey & Sons, Inc.