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

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

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
Full text
Research groups ISE Eau
ISE Pôle Sciences
Limnology and Environmental Geology
(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

230 hits

0 download


Deposited on : 2016-01-11

Export document
Format :
Citation style :