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. Author manuscript; available in PMC: 2023 Apr 12.
Published in final edited form as: J Chem Theory Comput. 2022 Feb 28;18(4):2530–2542. doi: 10.1021/acs.jctc.1c00714

Figure 7:

Figure 7:

Max Covariance at the DFTB3/MM level (×105 for visual clarity) between any residue to those in the M2 region computed for M5+D3 mapped onto the protein structure; for results for the M5C+D3 model, see Fig. S20 in the Supporting Information.