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. 2020 Dec 26;43:101268. doi: 10.1016/j.eujim.2020.101268

Table 5.

Binding free energy analysis Prime-MMGBSA-result with Mproprotein (PDBID: 6Y84).

S No Title MMGBSA dG Bind MMGBSA dGBind Coulomb Ligand Energy Ligand Coulomb Complex Energy Complex Coulomb Receptor Energy Receptor Coulomb
1 5,280,537 −69.38 −14 −33.04 −37.69 −13,089.74 −9968.35 −12,987.33 −9916.65
2 5,318,998 −69.05 −14.72 2.86 −13.35 −13,053.52 −9944.73 −12,987.33 −9916.65
3 10,131,321 −64.95 −12.99 18.37 −5.42 −13,033.91 −9935.06 −12,987.33 −9916.65
4 969,516 −60.59 −10.3 −11.14 −21.72 −13,059.06 −9948.67 −12,987.33 −9916.65
5 22,321,203 −70.97 −9.74 5.35 0.66 −13,052.95 −9925.72 −12,987.33 −9916.65