This Article Full Text Full Text (PDF) All Versions of this Article: biophysj.107.124529v1 94/11/4277    most recent Alert me when this article is cited Alert me if a correction is posted Services Similar articles in this journal Similar articles in PubMed Alert me to new issues of the journal Download to citation manager Google Scholar Articles by Anselmi, M. Articles by Amadei, A. PubMed PubMed Citation Articles by Anselmi, M. Articles by Amadei, A.

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.