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. Author manuscript; available in PMC: 2023 Aug 24.
Published in final edited form as: J Chem Inf Model. 2020 Apr 7;60(4):2257–2267. doi: 10.1021/acs.jcim.0c00059

Table 2.

Rg Comparison between Simulation and Experiment

Calculated Rg (Å) in TIP3P Calculated Rg (Å) in TIP4P-D
System Length Experimental Rg (Å) ff14SB ff14IDPSFF ESFF1 ff14SB ESFF1
RS1 24 12.6 10.17 11.71 9.96 13.92 15.41
Histatin5 24 13.8 10.15 10.38 10.51 13.97 14.92
ab40 40 12 11.62 15.34 12.25 17.57 19.22
ab42 42 12.4 11.02 – 11.27 – –
drkN SH3 59 16.7 13.22 19.03 14.97 22.55 25.59
ACTR 71 25 17.37 – 17.2 20.98 27.35
α-synuclein 140 31 22.95 28.99 27.69 – –