Molecular Pharmacology, Vol 11, 663-666, Copyright © 1975 by the American Society for Pharmacology and Experimental Therapeutics

The Use of the Counter-Ion in Molecular Orbital Calculations of Histamine Conformations

¹ The Robert Robinson Laboratories, The University of Liverpool, Liverpool, England L69 3BX

The introduction of the counter-ion into complete neglect of differential overlap (CNDO) calculations of the conformations of histamine dication and the two monocations produces results in good agreement with the observed conformations in aqueous solution. The significance of these results and their relationship to the "supermolecule" approach is discussed.

Note:
ACKNOWLEDGMENTS We are most grateful to Dr. C. R. Ganellin for first drawing this problem to our attention and for his interest and encouragement, and to Professor and Mme Pullman for communicating their results prior to publication.