Cellular automata modeling depicts degradation of cellulosic material by a cellulase system with single-molecule resolution

Table 2 Summarization of the tested k _cat values for EG and CBH II and the resulting V _z

k _cat [s⁻¹]		V _z (nm/min) without active CBH I molecules present			V _z (nm/min) with active CBH I molecules present
EG	CBH II	CBH II k _off [s⁻¹]			CBH II k _off [s⁻¹]
		0.7 ×			0.7 ×
		10⁻¹	10⁻³	10⁻⁵	10⁻¹	10⁻³	10⁻⁵	10^−2a
0.9	1.8	0.71	0.55	0.55	–	–	–	–
0.9	1.2	0.64	0.55	0.54	–	–	–	–
0.6	3.6	0.65	0.37	0.37	–	–	–	–
0.5	3.6	0.61	0.32	0.31	–	–	–	–
1.2	1.2	0.77	0.70	0.71	0.83	0.73	0.75	–
1.2	0.9	0.75	0.70	0.69	0.81	0.74	0.73	–
1.2	0.7	0.72	0.69	0.69	0.77	0.73	0.73	0.75 ^b
1.2	0.6	0.71	0.69	0.68	0.75	0.73	0.73	–

Simulations were performed in the absence or presence of active CBH I molecules and the k _off of CBH II was varied at the values indicated. The values are shown as mean V _z (nm/min). The relative SD is below 5 % in all cases and therefore not shown. Simulations were performed in triplicates and over a time of 1575 s. Simulations matching the condition k _cat (EG) < k _cat (CBH II) were not tested with active CBH I molecules (see Estimation of the k _cat of EG and CBH II). The finally chosen k _cat pair and the results obtained with an optimized k _off of CBH II are highlighted
^aOptimized k _off of CBH II
^bMean value of V _z is not affected by the implementation of k _endo for CBH II

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