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. Author manuscript; available in PMC: 2024 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2018 Dec 20;15(1):625–636. doi: 10.1021/acs.jctc.8b00485

Figure 6:

Figure 6:

Average number of water molecules surrounding CLN025 protein in the simulation box for (a) compact native-like conformation, and (b) extended conformation. The total number of water molecules in the box is the same for both water models and protein conformations.