Table 3.

MM/GBSA binding free energies and different components of CsrA-inhibitor complexes calculated from the MD simulations using igb = 5.

Compounds	ΔE vdW a	ΔE ele a	ΔG polar a	ΔG nonpolar a	ΔG MM-GBSA a
1	−23.88 ± 0.23	−9.53 ± 0.23	20.50 ± 0.27	−2.92 ± 0.03	−15.83 ± 0.20
2	−15.95 ± 0.28	−21.14 ± 0.38	29.09 ± 0.43	−1.96 ± 0.03	−9.96 ± 0.24
3	−22.60 ± 0.10	−25.84 ± 0.36	32.71 ± 0.35	−2.67 ± 0.01	−18.40 ± 0.13
4	−27.92 ± 0.15	−78.78 ± 0.54	84.75 ± 0.54	−4.00 ± 0.02	−25.95 ± 0.18
5	−21.64 ± 0.12	−65.26 ± 0.70	71.34 ± 0.66	−3.44 ± 0.02	−19.00 ± 0.17

^aAll values are given in kcal/mol and as average ± SEM (standard error of the mean).