Table 3 Estimated MM-GBSA based binding free energy (in kcal/mol) of heme binding to camel and human hemoglobin at different salt conditions.
From: Dynamics of camel and human hemoglobin revealed by molecular simulations
Hemoglobin subunit | 0 mM | 150 mM | 300 mM | 600 mM | ||||
|---|---|---|---|---|---|---|---|---|
Camel | Human | Camel | Human | Camel | Human | Camel | Human | |
α1 | − 126.76 ± 9.86 | − 129.32 ± 5.30 | − 130.37 ± 8.94 | − 132.34 ± 4.38 | − 131.21 ± 8.06 | − 128.71 ± 3.47 | − 137.22 ± 8.79 | − 130.55 ± 7.60 |
α2 | − 132.46 ± 7.27 | − 134.85 ± 7.84 | − 128.77 ± 4.21 | − 130.94 ± 5.89 | − 126.45 ± 5.48 | − 133.11 ± 6.12 | − 131.25 ± 5.42 | − 131.27 ± 6.02 |
β1 | − 133.96 ± 6.53 | − 129.68 ± 8.52 | − 133.73 ± 6.91 | − 124.26 ± 12.04 | − 125.17 ± 3.49 | − 124.58 ± 7.87 | − 135.18 ± 9.23 | − 127.13 ± 10.01 |
β2 | − 119.44 ± 10.01 | − 128.52 ± 4.55 | − 128.25 ± 9.35 | − 122.34 ± 3.78 | − 133.93 ± 3.52 | − 129.66 ± 7.27 | − 134.56 ± 5.22 | − 126.77 ± 6.00 |
