The importance of dynamics in substrate-assisted catalysis and specificity.
The QM/MM MD and free energy simulations show that the dynamics involving a His residue at the P1 site of the substrate may play an important role in substrate-assisted catalysis and specificity for a serine-carboxyl peptidase.
Xu
Qin
Q
Department of Biochemistry and Cellular and Molecular Biology, and Center of Excellence for Structural Biology, University of Tennessee, Knoxville, Tennessee 37996, USA.
Guo
Haobo
H
Wlodawer
Alexander
A
Guo
Hong
H