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- W2557392232 abstract "Abstract Molecular dynamics simulations were performed to study the water structure and dynamics in the hydration shell of the globular TS-Kappa protein. The results show that for a wide range of temperatures the diffusion coefficient of water near the protein surface is lower than in bulk. A crossover in the diffusion behavior of hydration water is observed at different temperatures for hydrophilic and hydrophobic vicinities. We have found a correlation between the crossover in the hydrophilic case and the protein dynamical transition. An explanation in terms of the competition between water–water water–protein H-bond formation is provided based on H-bond network analysis." @default.
- W2557392232 created "2016-12-08" @default.
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- W2557392232 date "2017-02-01" @default.
- W2557392232 modified "2023-10-13" @default.
- W2557392232 title "Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water" @default.
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- W2557392232 doi "https://doi.org/10.1016/j.physa.2016.11.127" @default.
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