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. Author manuscript; available in PMC: 2021 Feb 1.
Published in final edited form as: J Comput Aided Mol Des. 2019 Dec 26;34(2):179–189. doi: 10.1007/s10822-019-00257-1

Fig. 9.

Fig. 9

Comparison of MELD refinement results, MD refinement results, and top-1 starting conformations. The best MELD refined pose, best MD refined pose, and top-1 starting pose are shown in orange bars, blue bars, and white boxes, respectively. The corresponding structures for BACE_17 and BACE_19 are shown above the bars in the same colors; the native structure is shown in red