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• W2149968773 abstract "Conformational studies were carried out on acetylcholine and two nerve agents (NAs), soman and sarin, to determine the influence of the low-energy conformers of NAs in inhibiting the hydrolysis of acetylcholine using state-of-the-art quantum chemical techniques. Different enantiomers of sarin and soman were taken into account during the conformational analyses. The aqueous solvation of these molecules was studied at the density functional level using the polarized continuum model with the conductor-like reaction field approach. The results show that, compared with acetylcholine, the NAs have less conformational flexibility in the gas phase. The conformational flexibility of these molecules increases during aqueous solvation, and the transition barrier to different low-energy conformations also decreases. This property, together with the molecular electrostatic potential surfaces of the NAs, was compared with those of acetylcholine to obtain an insight into the cholinesterase inhibition properties of these molecules." @default.
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• W2149968773 date "2007-10-10" @default.
• W2149968773 modified "2023-10-17" @default.
• W2149968773 title "Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman" @default.
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• W2149968773 doi "https://doi.org/10.1080/00268970701570161" @default.
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