Rhys, NH, Soper, AK and Dougan, L (2015) Hydrophilic Association in a Dilute Glutamine Solution Persists Independent of Increasing Temperature. Journal of Physical Chemistry B, 119 (51). 51. pp. 15644-15651. ISSN 1520-6106
Abstract
Recent studies suggest that hydrophilic interactions play an important role in controlling self-assembly in biological processes. To explore the effect of temperature on this interaction, we extend our previous work on the glutamine–water system at 24 °C (at a mole ratio of 1 glutamine to 269 water molecules) and present additional neutron diffraction data, at the same concentration, at 37 and 60 °C, using hydrogen/deuterium substitution on the water and glutamine, coupled with further extensive empirical potential structure refinement computer simulations. Taking all the possible hydrophilic couplings between glutamine molecules into account, we find that nearly one-fifth of the glutamines in solution are linked by hydrogen bonds at any one time. This number contrasts strongly with the ∼3–4% fraction found in the same simulation with random packing and no hydrogen bonds. Within the uncertainties imposed by dilute solution statistics, we find no temperature dependence in these values. The clusters are highly transitory, forming and disappearing rapidly as the simulations proceed. Hydrophobic association of the alkyl groups on glutamine without concomitant hydrophilic association of the charged head and side-chain groups is only weakly observed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016, American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcb.5b07413 |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Molecular & Nanoscale Physics |
Depositing User: | Symplectic Publications |
Date Deposited: | 22 Mar 2016 15:33 |
Last Modified: | 08 Dec 2016 17:54 |
Published Version: | http://dx.doi.org/10.1021/acs.jpcb.5b07413 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.jpcb.5b07413 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:95594 |