An ab Initio Study of the Conformational Energy Map of Acetylcholine


We present an ab initio Density Functional Theory study of the conformational energy map of acetylcholine, with respect to the two central dihedral angles of the molecule. The acetylcholine molecule plays a central role in neurotransmission and has been widely studied using semi-empirical computational modeling. We compare the results of our ab initio study with a number of previous investigations and with experimental results. Our results indicate that the most stable conformation of acetylcholine is the trans, gauche arrangement of the central dihedral angles. Furthermore, Mulliken population analysis of the electronic structure of the molecule in this conformation indicates that the positive charge of the molecule is spread over the exterior of the cationic head of the molecule.

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Matthew Segall (
Last modified: Mon Sep 15 17:45:45 1997