Appendix 1—table 3. List of dissociation constants from simulations.

	A1:B1 (t)	A1:B1 (d)	A1:B1 (r)	A2:B2 (d)	A2:B2 (r)
${\displaystyle K_{\text{d}}(U_0=0k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	49.6	*	48.9	*	12.4
${\displaystyle K_{\text{d}}(U_0=7k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	1.88	*	1.90	*	0.31
${\displaystyle K_{\text{d}}(U_0=14k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	5.7e-3	5.9e-3	5.8e-3	7.7e-6	7.1e-6
	A4:B3 (r)	A4:B4 (r)	A6:B5 (r)	A6:B6 (r)
${\displaystyle K_{\text{d}}(U_0=0k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	4.32	3.29	1.81	1.52
${\displaystyle K_{\text{d}}(U_0=7k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	4.5e-2	2.2e-2	4.3e-3	2.2e-3
${\displaystyle K_{\text{d}}(U_0=14k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	3.77e-9	1.38e-11	6.95e-15	3.00e-17
	A8:B6 (r)	A8:B7 (r)	A8:B8 (r)	A8:B9 (r)	A8:B10 (r)
${\displaystyle K_{\text{d}}(U_0=0k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	1.15	1.01	0.90	0.79	0.73
${\displaystyle K_{\text{d}}(U_0=7k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	9.0e-4	4.5e-4	2.5e-4	1.5e-4	1.0e-4
${\displaystyle K_{\text{d}}(U_0=14k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	4.22e-18	1.26e-20	7.07e-23	1.77e-23	7.59e-24
	A14:B12 (r)	A14:B13 (r)	A14:B14 (r)	A14:B15 (r)	A14:B16 (r)
${\displaystyle K_{\text{d}}(U_0=0k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	0.37	0.32	0.30	0.32	0.27
${\displaystyle K_{\text{d}}(U_0=7k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	1.4e-6	6.7e-7	3.8e-7	2.6e-7	1.5e-7
${\displaystyle K_{\text{d}}(U_0=14k_{\text{B}}T)(\mathrm{m}\mathrm{M})}$	2.74e-35	1.08e-37	8.85e-40	1.80e-40	5.16e-41

*footnotetext: ${}^{\text{(t)}}$ theoretical value, ${\displaystyle {}^{\text{({d})}}}$ direct simulation, and ${}^{\text{(r)}}$ reweighting method.