An ab Initio Study of
the Conformational Energy Map of Acetylcholine
Abstract
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.
A full version of this paper can be downloaded in gzipped postscript. If you wish to receive a
paper copy, please email me.
Matthew Segall (mds21@phy.cam.ac.uk)
Last modified: Mon Sep 15 17:45:45 1997