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. Author manuscript; available in PMC: 2021 Apr 5.
Published in final edited form as: J Comput Chem. 2019 Dec 30;41(9):958–970. doi: 10.1002/jcc.26138

Figure 2.

Figure 2.

a. Target compound for parameter optimization and model compounds b, c and d extracted from the target compound that will be individually parametrized with the resulting parameters combined to model the full target compound.