Abstract:The dynamics of the hydration shell of the inhibitor barstar is analysed at low temperature (300-243 K), through all-atom molecular dynamics simulations, and compared with that of bulk water. The relaxation of residence times of solvent molecules in the protein hydration shell follows a stretched exponential function exp[-(t/τ) β ] with β=0.48±0.01, independent of temperature, showing that the decay process is mainly dominated by long-range molecular relaxation channels (short-range for bulk water). The percen… Show more
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