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. Author manuscript; available in PMC: 2020 Sep 5.
Published in final edited form as: J Am Chem Soc. 2020 May 19;142(22):9993–9998. doi: 10.1021/jacs.0c00383

Figure 3.

Figure 3.

Modeling scheme of different KSI●DHN structures for MD calculations. Each pose is given a number whose corresponding simulation results are listed in Table 1 and Table S2. (See Figure S3 for a more detailed scheme including all calculations).