Physics Colloquium
Friday, October 3, 2003 4 P.M.
E300 Math/Science Center
Piotr Paneth
Institute of Applied Radiation Chemistry
Technical University
Theoretical approach to pre-steady-state processes in methylmalonyl-CoA
mutase
The mechanism by which B12-dependent enzymes facilitate C-Co bond
breaking is still not fully understood. We have approached this
problem computationally calibrating our methods on the experimental
hydrogen kinetic isotope effects for the initial hydrogen atom transfer
from the reactant to adenosine radical in methylmalonyl-CoA mutase.
The results of validation of the semiempirical formalism used in
the QM/MM scheme resulting isotope effects will be presented and
the mechanistic implications discussed.
Refreshments 3:30 P.M. Room E200 Math/Science Center
|
