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On the structure of water and chloride ion interactions with a peptide backbone in solution

Author
Busch, S.; Pardo, L.; O'Dell, W.; Bruce, C.; Lorenz, C.; McLain, S.
Type of activity
Journal article
Journal
Physical chemistry chemical physics
Date of publication
2013-12-28
Volume
15
Number
48
First page
21023
Last page
21033
DOI
https://doi.org/10.1039/c3cp53831a Open in new window
Repository
http://hdl.handle.net/2117/21386 Open in new window
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp53831a Open in new window
Abstract
The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally measured neutron diffraction data. The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride int...
Citation
Busch, S. [et al.]. On the structure of water and chloride ion interactions with a peptide backbone in solution. "Physical chemistry chemical physics", 28 Desembre 2013, vol. 15, núm. 48, p. 21023-21033.
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials

Participants

  • Busch, Sebastian  (author)
  • Pardo Soto, Luis Carlos  (author)
  • O'Dell, William B.  (author)
  • Bruce, Chrystal D.  (author)
  • Lorenz, Christian D.  (author)
  • McLain, Sylvia E.  (author)