ISSN:
1432-2234
Keywords:
Solvent effect on the conformation of acetylcholine
;
Acetylcholine, solvent effect on the conformation of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The effect of water on the conformational preferences of acetylcholine has been studied within the “discrete”, the “continuum” and the combined “discrete-continuum” models described in parts I and II of this series. All the models lead to the conclusion that the trans-gauche form which is, following refined quantum-mechanical computations, the intrinsically preferred one and the one observed in the crystal of acetylcholine and of a number of analogues should remain also the preferred conformation in water. This result agrees with NMR studies. The results of the empirical discrete model used here compare favorably to those obtained by an ab initio “super-molecule” treatment. The continuum model utilized here represents a net improvement above such models utilized in other works.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548086
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