Computational Studies on Acetylcholinesterase: Results from a FY 2002 DoD Challenge Project
Abstract
This report documents the initial phases (model development) of a DoD Challenge project investigating the interactions of organophosphorus compounds with acetylcholinesterase. This project entails characterization of the structural features, which lie al the heart of the interaction between novel organophosphorus compounds (or other more reversible inhibitors) and the enzyme acetylcholinesterase. Large biological systems present inherent difficulties to the modeling community. We are using quantum chemical and mixed quantum/classical techniques, QM/MM, to examine structural effects of reactions involving novel organophosphorus compound in the active site of the enzyme, as well as the role of surrounding residues. This investigation will provide highly accurate and reliable characterizations of the biochemical processes responsible for both activity and inhibition of novel organophosphorus compounds. It is expected that the results should prove relevant to toxicological endeavors within the medical and non-medical community alike.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 2003
- Accession Number
- ADA414647
Entities
People
- Gerald Lushington
- J. B. Wright
- Margaret Hurley
- William R. White