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. 2016 Jun 3;144(21):214105. doi: 10.1063/1.4953037

TABLE I.

Number of excess hydration water for lysozyme and myoglobin computed as Nexhyd=F˜hyd0/10. Those numbers are very close to the values computed by integration all over the hydration shells. For lysozyme, RISM-KH values are 71.7 vs. 71.9.

Protein RISM-KH RISM-PSE2 RISM-PSE3 MD SAXS
Lysozyme 71.7 83.5 92.9 48.1 50 ± 1
Myoglobin 86.5 101.4 113.0 53.1 60 ± 2