Serine protease
acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate†
Yanzi Zhou,Yingkai Zhang
Chemical Communications Pub Date : 11/29/2010 00:00:00 , DOI:10.1039/C0CC04112B
Abstract
The acylation mechanism of a prototypical serine protease trypsin and its complete free energy reaction profile have been determined by Born–Oppenheimer ab initioQM/MM molecular dynamics simulations with umbrella sampling.
