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. Author manuscript; available in PMC: 2022 Oct 4.
Published in final edited form as: J Chem Inf Model. 2021 Oct 21;61(11):5601–5613. doi: 10.1021/acs.jcim.1c00771

Figure 9.

Figure 9.

FELs of CsA, CsE, and CsH in CHCl3 at T = 300 K using ff03. The contour lines of PMF = 1.0, 2.0, 3.0, and 4.0 kcal/mol are represented by the white, pink, sky-blue, and black colors, respectively. Numbers 1, 8, 9, and 10 that are projected toward FELs are the crystal structures, DEKSAN, SUQNUN, AMIFAE, and DUDQAU (source: CSD), respectively. The leftmost panel of CsA is identical with the one in Figure 2a and is shown here again for comparison with the other FELs.