PT  - JOURNAL ARTICLE
AU  - RAYMOND J. ABRAHAM
AU  - DENIS BIRCH
TI  - The Use of the Counter-Ion in Molecular Orbital Calculations of Histamine Conformations
DP  - 1975 Sep 01
TA  - Molecular Pharmacology
PG  - 663--666
VI  - 11
IP  - 5
4099  - http://molpharm.aspetjournals.org/content/11/5/663.short
4100  - http://molpharm.aspetjournals.org/content/11/5/663.full
SO  - Mol Pharmacol1975 Sep 01; 11
AB  - 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. 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.