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Table 5 Rule-based model parameters for three pen a 1 conformations

From: Extending rule-based methods to model molecular geometry and 3D model resolution

Parameter Native S-shaped U-shaped
Cutoff distance (nm) 7.0–8.7 6.8–8.3 6.8–8.6
k f1 (molecule −1 s −1) 1.00 1.00 1.00
k f2 (molecule −1 s −1) 0.006595 0.003558 0.007315
k r (s −1) 0.01 0.01 0.01
σ 0.000703 0.000135 0.000469