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. 2020 Feb 20;18:439–454. doi: 10.1016/j.csbj.2020.02.007

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© 2020 The Authors

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

PMC Copyright notice

Fig. 9 — Investigation of how the MD simulation time influences the extracted local geometrical features using a number of protein-ligand systems. The distributions of the features in the MD simulations (durations of 2 ns, 10 ns, 20 ns, 30 ns, 40 ns and 50 ns) for several systems are displayed. Panel (a) shows the feature distributions for the system with a PDB ID of 1BV9 (protein length: 99). Panel (b) shows scenario for 2IEN (protein length: 99). Panel (c) shows the scenario for 1J3K (protein length: 231). Panel (d) shows the scenario for 1E2K (protein length: 329).