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Configurational Disorder of Water Hydrogen-Bond Network at the Protein Dynamical Transition

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Original languageEnglish
Pages (from-to)6792-6798
Number of pages7
JournalJournal of Physical Chemistry Part B
Issue number28
Publication statusPublished - 20 Jul 2017
Publication typeA1 Journal article-refereed


We introduce a novel strategy to quantify the disorder of extended water-water hydrogen-bond (HB) networks sampled in particle-based computer simulations. The method relies on the conformational clustering of the HB connectivity states. We successfully applied it to unveil the fine relationship among the protein dynamical transition in hydrated powder, which marks the activation of protein flexibility at Td ≈ 240 K, and the sudden increase in the configurational disorder of the water HB network enveloping the proteins. Our finding links, in the spirit of the Adam-Gibbs relationship, the diffusivity of protein atoms, as quantified by the hydrogen mean-square displacements, and the thermodynamic solvent configurational entropy.

Publication forum classification

Field of science, Statistics Finland