Table 3 Free binding energies of the molecule C175-0062 shown through MM-GBSA*.
From: Machine learning driven web-based app platform for the discovery of monoamine oxidase B inhibitors
MD (ns) | ΔG Bind | ΔG Bind H–bond | ΔG Bind Lipo | ΔG Bind vdW |
|---|---|---|---|---|
10 | − 145.07 | − 11.36 | − 31.14 | − 122.58 |
20 | − 156.14 | − 12.17 | − 33.36 | − 121.37 |
30 | − 147.79 | − 11.78 | − 32.25 | − 124.80 |
40 | − 152.29 | − 11.67 | − 33.56 | − 116.25 |
50 | − 153.08 | − 11.63 | − 35.99 | − 118.80 |
60 | − 158.35 | − 11.91 | − 33.14 | − 122.30 |
70 | − 154.31 | − 11.50 | − 33.06 | − 118.39 |
80 | − 152.88 | − 11.12 | − 34.33 | − 121.24 |
90 | − 152.27 | − 10.96 | − 33.51 | − 124.09 |
100 | − 131.27 | − 10.93 | − 32.37 | − 110.33 |
