The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations.

ABSTRACT: By using multiple molecular dynamics trajectories of photolyzed carbon monoxide (CO) within crystallized myoglobin, a quantitative description of CO diffusion and corresponding kinetics was obtained. Molecular dynamics results allowed us to construct a detailed kinetic model of the migration process, shedding light on the kinetic mechanism and relevant steps of CO migration and remarkably-well reproducing the available experimental data as provided by time-resolved Laue x-ray diffraction.

SUBMITTER: Anselmi M 

PROVIDER: S-EPMC2480659 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature