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The Kinetics of Ligand Migration in Crystallized Myoglobin as Revealed by Molecular Dynamics Simulations

Massimiliano Anselmi ^*, Alfredo Di Nola ^* and Andrea Amadei 

^* Department of Chemistry, University of Rome "La Sapienza", Rome, Italy; and Department of Chemistry, University of Rome "Tor Vergata", Rome, Italy

Correspondence: Address reprint requests to Dr. Andrea Amadei, Tel.: 00-39-06-72-59-49-05; E-mail: andrea.amadei{at}uniroma2.it.

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.

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