Exploring the Interplay of Dynamics and Catalysis in Escherichia coli Prolyl-tRNA Synthetase

Abstract

We are using quantum mechanical/molecular mechanical approaches to model and compute energetics of adenylate formation reaction in enzyme and enzyme-free system. Herein, we have presented the preliminary results of our study, which include the free-energy of activation of aminoacyl adenylate formation in aqueous solvent and the QM/MM-treated substrates-bound enzyme system.