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. 2020 Nov 18;120(1):143–157. doi: 10.1016/j.bpj.2020.11.010

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© 2020 Biophysical Society.

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

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Total ΔG_solv (A–C) and ΔG_unfavorable (D–F), using different amounts of sampling. (A and D) No sampling. (B and E) 200 ns GaMD simulations. (C and F) 100 ns CpHMD. In the second and third row, each point represents the weighted average according to Eq. 1 of five GIST calculations started from different cluster representatives, and the error bars represent the minimum and maximum of the five individual values. Bevacizumab, muromonab, and dacetuzumab are labeled with 1, 2, and 3, respectively. To see this figure in color, go online.