UNIGE document Scientific Article
previous document  unige:79036  next document
add to browser collection
Title

Conformational study of the 1,2,3-propanetriol (glycerol) in the channel of the aquaglyceroporin GlpF

Authors
Published in Journal of Molecular Structure (Theochem). 2008, vol. 850, no. 1-3, p. 21-31
Abstract The X-ray structure of the aquaglyceroporin GlpF protein refined by Fu et al. [D. Fu, A. Libson, L.J.W. Miercke, C. Weitzman, P. Nollert, J. Krucinski, R.M. Stroud, Science 290 (2000) 481--486.] shows three glycerol molecules co-crystallized inside the channel. The conformations of these molecules have been used to study the relationship between conformation, energy balance and hydration in the hope that it will provide insight into the molecular transport mechanism in the channel. Initially, the position of the hydrogen atoms of the glycerol molecule in the three conformations was established. As the glycerol molecule progressively loses its hydration waters in its transport pathway inside the channel, the nature of the glycerol bonds changes: the geometry of the alkyl backbone adapts to the available space while the progressive dehydration is partially compensated by the formation of intramolecular hydrogen bonds. The nature of these hydrogen bonds has been established by DFT calculation of the rotation barriers of the hydroxyl groups. Finally, the influence of the intramolecular hydrogen bonds on the conformation of the alkyl backbone has been established by quantum calculations of potential energy surfaces by semi-empirical quantum calculations PM3/Zindo.
Keywords 1,2,3-PropanetriolGlycerolConformationAb-initio calculationsGlpF
Identifiers
Full text
Structures
Citation
(ISO format)
PORQUET, Alain, FILELLA, Montserrat. Conformational study of the 1,2,3-propanetriol (glycerol) in the channel of the aquaglyceroporin GlpF. In: Journal of Molecular Structure (Theochem), 2008, vol. 850, n° 1-3, p. 21-31. https://archive-ouverte.unige.ch/unige:79036

101 hits

0 download

Update

Deposited on : 2016-01-11

Export document
Format :
Citation style :