Molecular Dynamics Simulations of the Interaction of Mouse and Torpedo Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design
N. B. Chandar, I. Efremenko, I. Silman, J. M. L. Martin, J. L. Sussman
This paper uses molecular dynamics simulations to explain why mouse and Torpedo acetylcholinesterase differ in reactivity to covalent inhibitors, highlighting the importance of enzyme flexibility in drug design.
bioRxiv · Jan 28, 2019Biophysics