**************** The 7th., Lab Seminar ****************************

Title: Transition state determination of enzyme reation on free energy
       surface : Application to chorismate mutase
       Masahiro Higashi, Shigehiko Hayashi, Shigeki Kato
       Chemical Physics Letters 437 (2007) 293-297.

Speaker: Yukichi Kitamura

Date: Thu. Jul. 22th, 2:30 pm

Abstract:
 The transion state on the free energy surface for Claisen rearrengement
of chorismate in Bacillus subtilis chorismate mutase is calculated with a
method based on a linear response theory. The calculated activation free
energy is 16.9 kcal/mol, which is in good agreement with the experimental
one. The catalytic ability of the enzyme is examined by comparing the
activation barrier with that in aqueous solution and found to be mainly
attributed to the conformational restriction of the substrate. We also
calculate the kinetic isotope effects, which are in accord with the
experimental estimates.

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