. 2012 Apr 10;287(24):20603–20612. doi: 10.1074/jbc.M112.358184

TABLE 1.

MD simulations

Unrestricted simulations

36-Chain fibril, 40 simulations, 100 ns each

(100)

(110) position A

(110) position B

(010) position A

(010) position B

(100) CBM wedge face binding^a

(110) position A, CBM wedge face binding^a

(010) position B, CBM wedge face binding^a

16-Chain fibril, 40 simulations, 80 ns each

(100)^b

(110)

(01̄0)

Umbrella sampling

154 simulations, 10 ns each

^a In this configuration the planar face of the CBM was facing away from the surface of the cellulose microfibril.

^b Several simulations started on the (100) surface of the 16-chain microfibril were run for approximately 140 ns.