Article
Rapid binding of a cationic active site inhibitor to wild type and mutant mouse acetylcholinesterase: Brownian dynamics simulation including diffusion in the active site gorge.
Biopolymers - 1 Dec 1998
Tara S, Elcock A H, Kirchhoff P D, Briggs J M, Radic Z, Taylor P, McCammon J A
Abstract excerpt
It is known that anionic surface residues play a role in the long-range electrostatic attraction between acetylcholinesterase and cationic ligands. In our current investigation, we show that anionic residues also play an important role in the behavior of the ligand within the active site gorge of...
Topics
- Acetylcholinesterase
- Animals
- Binding Sites
- Cations
- Computer Simulation
- Diffusion
- Enzyme Inhibitors
- Kinetics
- Ligands
- Mice
- Mutation
- Protein Binding
- Static Electricity