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. Author manuscript; available in PMC: 2021 Jun 1.
Published in final edited form as: Mol Pharm. 2020 May 19;17(6):2155–2164. doi: 10.1021/acs.molpharmaceut.0c00299

Table 1.

Free energy profiles of membrane partitioning of resolvins D1 and D2 in their neutral and charged forms.

Resolvin energy-minimum position of COM (bilayer depth) from the center (Å) bilayer region within reach of thermal motion at 310 K, from the center (Å) ΔGpartitioning (kcal/mol) ΔGcrossing (kcal/mol)
D1-neutral 10 7 13 −5.5 ± 0.01 3.28 ± 0.02
D1-charged 13 10 16 −4 ± 0.02 7.24 ± 0.06
D2-neutral 9 7 12 −2.8 ± 0.07 5.16 ± 0.09
D2-charged 13 10 16 −1.8 ± 0.02 5.83 ± 0.12
*

standard error values were calculated by the Monte Carlo bootstrap error analysis in WHAM66.