Hi,
Prof. Gao is visiting from Minnesota on Thursday, as he will be giving the
Theochem. seminar tomorrow (Wed,) at MIT.
I assigned a 40 minutes time slot for him to talk to whoever is interested
in the group (10:20-11:00). If there's lots of interest from the group, I
can extend it to one hour. Similarly, if anyone is interested in a
one-on-one meeting, I am happy to set it up.
Thanks,
Roberto
Greater Boston Theoretical Chemistry Seminar
Wednesday, October 19
4:00 p.m.
MIT Room 4-231
Prof. Jiali Gao (Univ. of Minnesota)
Dynamics and Mechanism of a Most Proficient Enzyme from QM/MM
Simulations: Orotidine Monophosphate Decarboxylase.
Abstract:
Orotidine 5'-monophosphate decarboxylase (OMPDC) catalyzes the exchange of
CO2 for a proton at the C6 position to form uridine 5'-monophosphate (UMP),
with a rate acceleration of 21 orders of magnitude. The remarkable catalytic
proficiency was analyzed using combined QM/MM simulations. In this talk, I
will briefly describe computational methods developed for studying
enzymatic reactions and proton-coupled electron transfer reactions, with an
emphasis on multistate density functional theory. The computational results
indicate that there is a direct coupling between the intrinsic dynamics of
the protein, characterized by a hinge domain motion, with the reaction
coordinate motion of the chemistry process. Both computation and experiments
show that there is an upper limit that the transition state can be
stabilized in the OMPDC catalyzed reaction, whereas the remaining effects
are elucidated from structural and dynamics investigations.
Show replies by date
Hi,
Just a reminder that tomorrow Prof. Gao is meeting people from the group
from 10:20-11:00. Besides QM/MM, he is also working on methods similar to
Fragment MO called XPOL, as well as a multi-state approach to DFT, where he
studies electron transfer and chemical reactions.
See you,
Roberto