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Short-range interactions of concentrated proline in aqueous solution

Author
Busch, S.; Lorenz, C.; Taylor, J.; Pardo, L.; McLain, S.
Type of activity
Journal article
Journal
Journal of physical chemistry B
Date of publication
2014-12-11
Volume
118
Number
49
First page
14267
Last page
14277
DOI
https://doi.org/10.1021/jp508779d Open in new window
Project funding
Dinámica en sólidos desordenados
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repository
http://hdl.handle.net/2117/26719 Open in new window
Abstract
Molecular interactions for proline in a highly concentrated aqueous solution (up to 1:5 proline:water molecular ratio) have been investigated using a variety of experimental and computational techniques. Rather than the solution containing either small crystallites or large aggregates of proline, three-dimensional structural analysis reveals the presence of prolineproline dimers. These dimers appear to be formed by cyclic electrostatic interactions between CO2 and NH2+ groups on neighboring prol...
Citation
Busch, S. [et al.]. Short-range interactions of concentrated proline in aqueous solution. "Journal of physical chemistry B", 11 Desembre 2014, vol. 118, núm. 49, p. 14267-14277.
Keywords
Amino-acids, Diffraction, Force-field, Hydration, Molecular-dynamics simulations, Neutron-scattering, System, Visualization, Water, proteins
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials

Participants

  • Busch, Sebastian  (author)
  • Lorenz, Christian D.  (author)
  • Taylor, Jonathan  (author)
  • Pardo Soto, Luis Carlos  (author)
  • McLain, Sylvia E.  (author)