Table 1.

Dissociation constants (K_d) for binding of the CjCBMs to α-chitin, determined by experiments (Fig. 6) and simulations (Fig. 7 and Fig. S3)

Protein	Simulations (μM)				Experiments (μM)
	0%	5%	10%	15%
CjCBM5	1800	480	36	0.65	8.9 ± 0.5
CjCBM73	290	76	15	0.13	2.9 ± 0.1

The modeled values were calculated from umbrella-sampling simulations in which the interaction strength between chitin beads and protein beads remained unchanged (0%) or was increased by 5, 10, and 15%.