We study, through molecular dynamics simulations, three aqueous solutions with one lysozyme protein and three different concentrations of trehalose and dimethyl sulfoxide (DMSO). We analyze the structural and dynamical properties of the protein hydration water upon cooling. We find that trehalose plays a major role in modifying the structure of the network of HBs between water molecules in the hydration layer of the protein. The dynamics of hydration water presents, in addition to the α-relaxation, typical of glass formers, a slower long-time relaxation process, which greatly slows down the dynamics of water, particularly in the systems with trehalose, where it becomes dominant at low temperatures. In all the solutions, we observe, from the behavior of the α-relaxation times, a shift of the Mode Coupling Theory crossover temperature and the fragile-to-strong crossover temperature toward higher values with respect to bulk water. We also observe a strong-to-strong crossover from the temperature behavior of the long-relaxation times. In the aqueous solution with only DMSO, the transition shifts to a lower temperature than in the case with only lysozyme reported in the literature. We observe that the addition of trehalose to the mixture has the opposite effect of restoring the original location of the strong-to-strong crossover. In all the solutions analyzed in this work, the observed temperature of the protein dynamical transition is slightly shifted at lower temperatures than that of the strong-to-strong crossover, but their relative order is the same, showing a correlation between the motion of the protein and that of the hydration water.
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28 June 2024
Research Article|
June 24 2024
Structure and slow dynamics of protein hydration water with cryopreserving DMSO and trehalose upon cooling
Special Collection:
Water: Molecular Origins of its Anomalies
Antonio Iorio
;
Antonio Iorio
a)
(Data curation, Formal analysis, Investigation, Writing – original draft, Writing – review & editing)
Dipartimento di Fisica, Università Roma Tre
, Via della Vasca Navale 84, I-00146 Roma, Italy
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Leonardo Perin
;
Leonardo Perin
(Data curation, Formal analysis, Investigation, Writing – original draft, Writing – review & editing)
Dipartimento di Fisica, Università Roma Tre
, Via della Vasca Navale 84, I-00146 Roma, Italy
Search for other works by this author on:
Paola Gallo
Paola Gallo
b)
(Data curation, Formal analysis, Investigation, Supervision, Writing – original draft, Writing – review & editing)
Dipartimento di Fisica, Università Roma Tre
, Via della Vasca Navale 84, I-00146 Roma, Italy
b)Author to whom correspondence should be addressed: [email protected]
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b)Author to whom correspondence should be addressed: [email protected]
a)
Current address: Université Paris Cité, CNRS, Laboratoire de Biochimie Théorique, 13 rue Pierre et Marie Curie, 75005 Paris, France.
J. Chem. Phys. 160, 244502 (2024)
Article history
Received:
February 27 2024
Accepted:
June 05 2024
Citation
Antonio Iorio, Leonardo Perin, Paola Gallo; Structure and slow dynamics of protein hydration water with cryopreserving DMSO and trehalose upon cooling. J. Chem. Phys. 28 June 2024; 160 (24): 244502. https://doi.org/10.1063/5.0205569
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