**************** The 3rd., Lab Seminar ****************************

Date: Mon, April 23, 2007  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Masayoshi Takayanagi

Title: Molecular Dynamics Study on the Solvent Dependent Heme Cooling
Follwoing Ligand Photolysis in Carbonmonoxy Myoglobin
（JPCB, 2007, 111, 3243）

Abstract:
 The time scale and mechanism of vibrational energy relaxation of the 
heme moiety in myoglobin was studied using molecular dynamics simulation.
Five different solvent models, including normal water, heavy water, 
normal glycerol, deuterated glycerol and a nonpolar solvent, and two
forms of the heme, one native and one lacking acidic sidde chains, were 
studied. The single-exponential decay of the excess kinetic energy of the 
heme following ligand photolysis was observed in all systems studied.
The relaxation rate depends on the solvent used.  However, this dependence
cannot be explained using bulk transport properties of the solvent 
including macroscopic thermal diffusion.  The rate and mechanism of 
heme coolign depends upon the detailed microscopic interaction between 
the heme and solvent.

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