**************** The 9th., Lab Seminar ****************************

Title: Breathing Motions of a Respiratory Protein Revealed by
       Molecular Dynamics Simulations
       Mariano Andrea Scorciapino, Arturo Robertazzi, Mariano Casu,
       Paolo Ruggerone, and Matteo Ceccarelli
       J. AM. CHEM. SOC. 2009, 131, 11825?11832.

Speaker: Shogo Hirao

Date: Thu. Aug. 9th, 1:30 pm

Abstract:
Internal cavities, which are central to the biological functions of
myoglobin, are exploited by gaseous ligands to migrate inside the
protein matrix. At present, it is not clear whether the ligand makes
its own way inside the protein or instead the internal cavities are
an intrinsic feature of myoglobin. To address this issue, standard
molecular dynamics simulations were performed on horse-heart
met-myoglobin with no ligand migrating inside the protein matrix.
Finally, our approach has led us to the identification of key
residues, such as leucines, that may work as switches between
cavities.

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