Modeling large-scale dynamics of proteins.
We study a dynamical model for the large-scale motions of bovine pancreatic trypsin inhibitor in vacuum. The model is obtained by projecting Newton equations onto some set of anharmonic modes. We compare the statistics of the so-obtained trajectories with those obtained by standard techniques, and conclude that our dynamical model is able to reproduce fairly well the average properties of the large-scale motions of this protein. Moreover, it allows for time steps one order of magnitude larger than the standard ones.
Elezgaray
J
J
Centre de Recherche Paul Pascal, Pessac, France.
Sanejouand
Y H
YH
D007611:Aprotinin / Q000737:chemistry*; D003198:Computer Simulation; D011506:Proteins / Q000737:chemistry; D055672:Static Electricity; D013816:Thermodynamics
D011506:Proteins; D007611:Aprotinin