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Article
New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II. Proton-Transfer Mechanism
Journal of Pharmaceutical Sciences
  • V. M. Kolb
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
6-1-1984
Publisher
Wiley-Blackwell
DOI
10.1002/jps.2600730604
Disciplines
Abstract
Ab initio (4–31G) molecular orbital calculations were performed on model systems to investigate the proton-transfer version of the clastic binding hypothesis for opiate—receptor interactions. Ammonia was chosen as the model for the nitrogen-containing portion of the opiate molecule, while ammonia and water were chosen as models for the proton acceptor at the receptor. The equilibrium position of a proton situated between the two molecules is found to be determined primarily by the orientation of the proton-donor molecule with some influence also from the other molecule. Misalignments of the lone pairs can significantly alter equilibrium populations when the proton affinities of the two molecules are similar.
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http://onlinelibrary.wiley.com/doi/10.1002/jps.2600730604/abstract

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Published by Wiley-Blackwell in Journal of Pharmaceutical Sciences.

Citation Information
New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II. Proton-Transfer Mechanism V. M. Kolb and S. Scheiner J. Pharm. Sci., 1984 73, 719-723.