Molecular Packing, Hydrogen Bonding, and Fast Dynamics in Lysozyme/Trehalose/Glycerol and Trehalose/Glycerol Glasses at Low Hydration

Abstract : Water and glycerol are well-known to facilitate the structural relaxation of amorphous protein matrices. However, several studies evidenced that they may also :limit fast (similar to picosecond-nanosecond, ps-ns) and small-amplitude (similar to angstrom) motions of proteins, which govern their stability in freeze-dried sugar mixtures. To determine how they interact with proteins and sugars in glassy matrices and, thereby, modulate their fast dynamics, we performed molecular dynamics (MD) simulations of lysozyme/trehalose/glycerol (LTG) and trehalose/glycerol (TG) mixtures at low glycerol and water concentrations. Upon addition of glycerol and/or water, the glass transition temperature, T-g, of LTG and TG mixtures decreases, the molecular packing of glasses is improved, and the mean-square displacements (MSDs) of lysozyme and trehalose either decrease or increase, depending on the time scale and on the temperature considered. A detailed analysis of the hydrogen bonds (HBs) formed between species reveals that water and glycerol may antiplasticize the fast dynamics of lysozyme and trehalose by increasing the total number and/or the strength of the HBs they form in glassy matrices.
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Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (40), pp.9437 - 9451. 〈10.1021/acs.jpcb.7b07082〉
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Soumis le : lundi 18 décembre 2017 - 16:36:12
Dernière modification le : mercredi 5 septembre 2018 - 17:04:05

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Adrien Lerbret, Frédéric Affouard. Molecular Packing, Hydrogen Bonding, and Fast Dynamics in Lysozyme/Trehalose/Glycerol and Trehalose/Glycerol Glasses at Low Hydration. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (40), pp.9437 - 9451. 〈10.1021/acs.jpcb.7b07082〉. 〈hal-01666775〉

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