Massimiliano Anselmi 1, Alfredo Di Nola 2 and Andrea Amadei 3*
1 University of Rome "La Sapienza"
2
University of Rome
3 University of Rome Tor Vergata
To whom correspondence should
be addressed. E-mail: andrea.amadei@uniroma2.it
Submitted on October 26, 2007
Revised on December 4, 2007
Accepted
on 28 January 2008
Abstract
By using multiple Molecular Dynamics (MD) trajectories of photolized carbon monoxide (CO) within crystallized myoglobin, a quantitative description of CO diffusion and corresponding kinetics were obtained. MD results allowed to construct a detailed kinetic model of the migration process shading 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.
Key Words: MD simulations, binding sites, cavities, ligand diffusion, myoglobin, photolysis