Quantum Theoretical Studies of Enzyme Inhibitors and Related Compounds.
Abstract
This final technical report summarizes research on application of ab initio quantum chemical techniques to enzyme inhibitors such as acetylcholinesterase. Computational techniques have been developed, tested and applied to (1) chemically related series of prototype and actual organophosphorus inhibitors, (2) prototype acetylcholine hydrolysis intermediates, (3) the pralidoxime or 2-PAM antidote, and (4) similar molecular systems as tests of the methods. Properties obtained include detailed molecular structures and thermodynamics of elementary reaction steps.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 14, 1986
- Accession Number
- ADA173047
Entities
People
- Carl S. Ewig
- John R. Van Wazer
Organizations
- Vanderbilt University