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. Author manuscript; available in PMC: 2021 Oct 22.
Published in final edited form as: J Chem Inf Model. 2021 Feb 3;61(2):856–868. doi: 10.1021/acs.jcim.0c01384

Figure 3.

Figure 3.

Comparison of RESP charges, Gasteiger charges, and AM1-BCC charges with unconstrained fragmental partial charges for standalone phosphopantetheine. The “differences” column associated with each charging method shows the differences with unconstrained partial charges of corresponding atoms (the “No Constraints” column). Color schemes were applied to “differences” columns, where blue indicates negative differences and red indicates positive differences. The bottom row shows the sum of corresponding columns.