Neutron diffraction with isotopic H/D substitution on water, augmented by Empirical Potential Structure Refinement has been applied to extract the hydration properties of the osmolyte zwitterionic ectoine at 1.5 M concentration. This has evidenced differences between the hydration of COO− and NH groups, both in terms of number of water molecules involved in the hydration shell and of three-dimensional symmetry. Signatures of ectoine–ectoine contacts, due to hydrogen bonds, have been found, as possible precursors of ectoine aggregation at higher concentrations. The influence of ectoine on the water structure is ascribed to the dipolar electric field generated by the exposed charges of ectoine.
Di Gioacchino, M., Bruni, F., Sodo, A., Imberti, S., Ricci, M.A. (2019). Ectoine hydration, aggregation and influence on water structure. MOLECULAR PHYSICS, 117(22), 3311-3319 [10.1080/00268976.2019.1649484].
Ectoine hydration, aggregation and influence on water structure
Di Gioacchino M.;Bruni F.;Sodo A.;Imberti S.;Ricci M. A.
2019-01-01
Abstract
Neutron diffraction with isotopic H/D substitution on water, augmented by Empirical Potential Structure Refinement has been applied to extract the hydration properties of the osmolyte zwitterionic ectoine at 1.5 M concentration. This has evidenced differences between the hydration of COO− and NH groups, both in terms of number of water molecules involved in the hydration shell and of three-dimensional symmetry. Signatures of ectoine–ectoine contacts, due to hydrogen bonds, have been found, as possible precursors of ectoine aggregation at higher concentrations. The influence of ectoine on the water structure is ascribed to the dipolar electric field generated by the exposed charges of ectoine.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
