Table 2 Estimated statistics from the linear least-square regression of the average maximum unbinding forces (FRmax) versus natural logarithms of the LR calculated from the SMD simulations of (a) ZMA241385 and (b) NECA ligand-receptor systems, the predicted dissociation rate constant (koffSMD) and the corresponding residence time (RTSMD), and the experimental residence time32 (RTexp) are reported.

From: Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

PDB id

Ligand

y-intercept

Slope (m)

x-intercept (b)

R2

koffSMD (s−1)

RTSMD (s)

RTexp (s)

3EML

ZMA241385

14.90

18.79

0.79

0.84

0.04

25.00

2380.80 ± 453.60

2YDV

NECA

184.44

12.63

14.61

0.74

1.16

0.86

1176.60 ± 221.40