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Coupling Between Lysozyme And Trehalose Dynamics: Microscopic Insights From Molecular-Dynamics Simulations, Taner E. Dirama, Joseph E. Curtis, Gustavo A. Carri, Alexei P. Sokolov

Gustavo A. Carri

We have carried out molecular-dynamics simulations on fully flexible all-atom models of the protein lysozyme immersed in trehalose, an effective biopreservative, with the purpose of exploring the nature and extent of the dynamical coupling between them. Our study shows a strong coupling over a wide range of temperatures. We found that the onset of anharmonic behavior was dictated by changes in the dynamics and relaxation processes in the trehalose glass. The physical origin of protein-trehalose coupling was traced to the hydrogen bonds formed at the interface between the protein and the solvent. Moreover, protein-solvent hydrogen bonding was found to control …