How Does Huperzine A Enter and Leave the Binding Gorge of Acetylcholinesterase? Steered Molecular Dynamics Simulations

Rapid binding of a cationic active site

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

✍ Sylvia Tara; Adrian H. Elcock; Paul D. Kirchhoff; James M. Briggs; Zoran Radic; 📂 Article 📅 1998 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 133 KB 👁 2 views

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 ac