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. 2020 Oct 1;18:2757–2765. doi: 10.1016/j.csbj.2020.09.032

Table 1.

Average ΔGbind and its energy components (kcal/mol) of SAH and SFG in complex with SARS-CoV-2 nsp16/nsp10/m7GpppAC5 calculated with the MM/GBSA and WaterSwap methods. Data are shown as mean ± standard deviation (SD) of three independent simulations.

Energy component SAH SFG
MM/GBSA
ΔEvdW −51.17 ± 3.04 −49.67 ± 2.85
ΔEele −116.06 ± 8.87 −508.88 ± 6.58
ΔEMM −167.23 ± 6.75 −558.55 ± 5.06
ΔGsolvele 124.96 ± 7.44 497.62 ± 2.83
ΔGsolvnonpolar −6.76 ± 0.07 −6.87 ± 0.28
TΔS 28.88 ± 0.79 30.60 ± 0.61
ΔGbind −20.15 ± 3.16 −37.19 ± 4.86



WaterSwap
ΔGbind −18.31 ± 3.95 −28.05 ± 1.05