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

Date: Thu, May 29, 2003  PM 4:00-

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

Speaker: Masayoshi Takayanagi

Title: Molecular Dynamics Simulations of the Unfolding of Apomyoglobin in Water

Abstract:  By means of molecular dynamics simulations, examining the stability
         of Fe-N bond which connects the partialmyoglobin peptide chain and
         heme is my research target. This paper which describes unfolding of
         apomyoglobin is very related to my research.

         (Below lines are the abstract of the paper)
          Molecular dynamics simulations of apomyoglobin have been conducted
         in aqueous solution for 350 ps at 25 ℃ and for 500 ps in two
         different runsat 85℃. The structures obtained at the higher
         temperature display properties similar to those of molten globules.
         Close agreement is obtained between the computed structural models
         and experimental data on the helical content of both native
         apomyoglobin and the low-pH unfolding intermediate. The results
         also suggest explanations for the surprising observations on the
         effects of mutations at the interface of the A,G, and H helices.
         Detailed analyses of the final structures and the unfolding
         pathways at high temperature clearly show that the most stable
         a-helical regions are those in contact with other helices.

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