. 2020 Sep 11;119(8):1558–1567. doi: 10.1016/j.bpj.2020.09.003

Table 2.

Dissociation Constants: Results from Our Simulations and Reference Experimental Results

	SIM2	SIM3
$K_{d}^{para, 2 mp 2}$ (mM)	26.18	–
$K_{d}^{anti, 2 mp 2}$ (mM)	–	163.47
$K_{d}^{para, dock}$ (mM)	0.06	0.10
$K_{d}^{anti, dock}$ (mM)	0.10	0.30
$K_{d}^{dock}$ (mM)	0.04	0.08
$K_{d}^{exp}$ (mM)	$0.04 \pm 0.01$	$0.09 \pm 0.04$

$K_{d}^{para, 2 mp 2}$ and $K_{d}^{anti, 2 mp 2}$ are dissociation constants estimated from simulations starting in the 2mp2 structures in parallel and antiparallel orientation, respectively.

$K_{d}^{para, dock}$ and $K_{d}^{anti, dock}$ are dissociation constants estimated from simulations starting in the docked complexes in parallel and antiparallel orientation, respectively. $K_{d}^{dock}$ is the resulting total dissociation constant from the docked simulations. $K_{d}^{exp}$ is the reference experimental result from Kung et al.