TABLE 2.
Results of kinetic simulations
| Starting surface | Remaineda | Desorbed | Transferred to (100) |
|---|---|---|---|
| 36-Chain microfibril | |||
| (100) | 1.0 | 0.00 | |
| (110) A | 0.45 | 0.22 | 0.33 |
| (110) B | 0.40 | 0.42 | 0.18 |
| (010) A | 0.14 | 0.53 | 0.33 |
| (010) Bb | 0.22 | 0.72 | 0.00 |
| 16-Chain microfibril | |||
| (100) | 0.90 | 0.00 | 0.10 (to 110) |
| (010) | 0.26 | 0.51 | 0.17 |
| (01̄0) | 0.41 | 0.44 | 0.15 |
| 36-Chain microfibril: CBM inverted | |||
| (100)c | 0.70 | 0.20 | |
| (110) A | 0.37 | 0.35 | 0.28 |
| (010) B | 0.90 | 0.10 | 0.00 |
a Average occurrence after 100-ns simulations.
b Some of the simulations started with the CBM on the (010) surface at position B resulted in the CBM transferring to the (110) surface.
c 10% of the simulations started in the inverted position (with the wedge face on the (100) surface) flipped so that the planar face of the CBM faced the cellulose surface.