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

By Massimiliano Anselmi, Alfredo Di Nola and Andrea Amadei


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

Topics: Biophysical Theory and Modeling
Publisher: The Biophysical Society
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Provided by: PubMed Central
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