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. Author manuscript; available in PMC: 2020 Jun 24.
Published in final edited form as: J Chem Inf Model. 2019 May 29;59(6):2964–2972. doi: 10.1021/acs.jcim.9b00256

Figure 1.

Figure 1.

A) Calculated interhelical angles plotted against interhelical distances from the frames of the steered MD of cNTnC–DPA. The two quantities were strongly correlated suggesting that the interhelical distance can be used as an indirect measure of interhelical angle. B) Interhelical angles and distances were calculated for each of the windows in the umbrella sampling simulations of cNTnC–DPA and plotted against each other. There was sufficient overlap between the angles to ensure adequate sampling.