Molecular dynamics of acetylcholinesterase.

Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, Department of Pharmacology, and Department of Physics, University of California-San Diego, La Jolla, California 92093-0365, USA.

Molecular dynamics simulations are leading to a deeper understanding of the activity of the enzyme acetylcholinesterase. Simulations have shown how breathing motions in the enzyme facilitate the displacement of substrate from the surface of the enzyme to the buried active site. The most recent work points to the complex and spatially extensive nature of such motions and suggests possible modes of regulation of the activity of the enzyme.

PMID: 12069617 [PubMed - indexed for MEDLINE]