. Author manuscript; available in PMC: 2021 Aug 1.

Published in final edited form as: J Biomol Struct Dyn. 2019 Nov 6;38(13):3942–3958. doi: 10.1080/07391102.2019.1686065

Table 4.

MM-GBSA results (KJ/mol).

	ΔE_ele	ΔE_vdw	ΔG_np	ΔG_pb	ΔE_ele+ΔG_pb	TΔS	ΔG_bind
WT	−1193.098	−183.196	−19.907	853.386	−1376.294	833.479	−542.815
Pi_WT	−760.557	−195.019	−21.772	700.021	−955.576	678.249	−277.327
A52V	−652.615	−168.271	−20.276	661.429	−820.886	641.153	−179.733
K57N	−373.864	−84.968	−10.349	375.208	−458.832	364.859	−93.973
I103N	−783.987	−193.381	−19.864	673.909	−977.368	654.045	−323.324
E102_I103 del	−911.544	−201.640	−20.257	801.090	−1113.184	780.833	−332.351
P124S	−617.719	−140.715	−17.936	552.377	−758.434	534.441	−223.994
E203K	−772.756	−173.290	−20.156	671.169	−946.046	651.013	−295.033