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.
Anselmi, M., Nola, A., Amadei, A. (2008). The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations. BIOPHYSICAL JOURNAL, 94(11), 4277-4281 [10.1529/biophysj.107.124529].
The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations
AMADEI, ANDREA
2008-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
