The solute-solvent system: solvent constraints on the conformational dynamics of acetylcholine.

Details

Serval ID
serval:BIB_22824
Type
Article: article from journal or magazin.
Collection
Publications
Institution
Title
The solute-solvent system: solvent constraints on the conformational dynamics of acetylcholine.
Journal
Journal of the American Chemical Society
Author(s)
Vistoli G., Pedretti A., Villa L., Testa B.
ISSN
0002-7863 (Print)
ISSN-L
0002-7863
Publication state
Published
Issued date
2002
Volume
124
Number
25
Pages
7472-7480
Language
english
Notes
Publication types: Journal Article
Publication Status: ppublish
Abstract
The objective of this study was to determine if and how a solvent influences internal motions in a solute molecule. Acetylcholine was chosen as the object of study given its interesting molecular structure and major biological significance. Molecular dynamics simulations were carried out in the vacuum (10 ns), water (5 ns), methanol (5 ns), and octanol (1.5 ns). Seven clusters of conformers were identified, namely, +g+g, -g-g, +gt, -gt, t+g, t-g, and tt, where the gauche and trans labels refer to the dihedral angles tau(2) and tau(3), respectively. As expected, the relative proportion of these conformational clusters was highly solvent-dependent and corresponded to a progressive loss of conformational freedom with increasing molecular weight of the solvent. More importantly, the conformational clusters were used to calculate instantaneous and median angular velocity (omega and omega(M), respectively) and instantaneous and median angular acceleration (alpha and alpha(M), respectively). Angular velocity and angular acceleration were both found to decrease markedly with increasing molecular weight of the solvent, i.e., vacuum (epsilon = 1) > water > methanol > octanol. The decrease from the vacuum to octanol was approximately 40% for tau(2) and approximately 60% for tau(3). Such solvent-dependent constraints on a solute's internal motions may be biologically and pharmacologically relevant.
Keywords
1-Octanol/chemistry, Acetylcholine/chemistry, Kinetics, Methanol/chemistry, Models, Molecular, Molecular Conformation, Solvents/chemistry, Vacuum, Water/chemistry
Pubmed
Create date
19/11/2007 10:47
Last modification date
20/08/2019 13:59
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