Insight Into Cholinesterase Inhibitors Mechanism By Car–Parrinello Ab Initio Molecular Dynamics In Conjunction With Metadynamics

The current study demonstrates the significant progress made in computational enzymology and exemplifies the power and advantages of employing CPMD simulations in characterizing enzyme mechanisms. Here Acetylcholinesterase inhibitors such as Rivastigmine, Physostigmine, Neostigmine, and Edrophonium binding mechanisms were explored through the metadynamics approach. (In Preparation)