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. Author manuscript; available in PMC: 2019 Apr 10.
Published in final edited form as: J Chem Theory Comput. 2018 Mar 6;14(4):2084–2108. doi: 10.1021/acs.jctc.7b01169

Figure 21.

Figure 21

HIV TAR simulation analysis. (A) Comparison of the calculated order parameters S2 with the experimental values. (B) The correlation of calculated average RDC using all of the 8 simulation trajectories with NMR data.