PMID: 22587099May 17, 2012Paper

Temperature dependence of the structure of protein hydration water and the liquid-liquid transition

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
S R AccordinoG A Appignanesi

Abstract

We study the temperature dependence of the structure and orientation of the first hydration layers of the protein lysozyme and compare it with the situation for a model homogeneous hydrophobic surface, a graphene sheet. We show that in both cases these layers are significantly better structured than bulk water. The geometrical constraint of the interface makes the water molecules adjacent to the surface lose one water-water hydrogen bond and expel the fourth neighbors away from the surface, lowering local density. We show that a decrease in temperature improves the ordering of the hydration water molecules, preserving such a geometrical effect. For the case of graphene, this favors an ice Ih-like local structuring, similar to the water-air interface but in the opposite way along the c axis of the basal plane (while the vicinal water molecules of the air interface orient a hydrogen atom toward the surface, the oxygens of the water molecules close to the graphene plane orient a lone pair in such a direction). In turn, the case of the first hydration layers of the lysozyme molecule is shown to be more complicated, but still displaying signs of both kinds of behavior, together with a tendency of the proximal water molecules to hydr...Continue Reading

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Citations

Jun 26, 2013·The European Physical Journal. E, Soft Matter·María Belén SierraAriel Fernández Stigliano
Oct 24, 2015·The Journal of Chemical Physics·Sebastián R AccordinoGustavo A Appignanesi
Apr 15, 2019·The Journal of Chemical Physics·Joan Manuel Montes de OcaFrancesco Sciortino
Jun 10, 2018·The Journal of Chemical Physics·Filip PerssonBertil Halle
Jul 3, 2020·The Journal of Chemical Physics·Joan M Montes de OcaGustavo A Appignanesi
Oct 20, 2020·Biochimica Et Biophysica Acta. Biomembranes·H A PérezM A Frías
Mar 31, 2021·The European Physical Journal. E, Soft Matter·Alejandro R VerdeGustavo A Appignanesi
Nov 16, 2021·The European Physical Journal. E, Soft Matter·Horacio R CortiIgal Szleifer
Nov 27, 2021·The European Physical Journal. E, Soft Matter·Paola GalloGustavo A Appignanesi

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