Skip to main content

Table 1 Average (μ) and standard deviations (σ) are reported for the lowest tree lRMSD over 10 executions of the method.

From: Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method

System

Start → Goal

μ ± σ over lowest lRMSDs (Å)

  

QUAD

LINEAR

UNIFORM

COMBINE 90-10

Trp-Cage (20 aa)

E → 1l2y (18 Å)

1.91 ± 0.53

2.32 ± 0.78

2.34 ± 0.59

2.42 ± 0.43

 

1cfd → 1cll (10.7 Å)

1cll → 1cfd (10.7 Å)

3.22 ± 0.13

3.42 ± 0.24

3.49 ± 0.42

3.66 ± 0.33

3.69 ± 0.26

3.97 ± 0.17

3.36 ± 0.13

3.49 ± 0.24

CaM (140 aa)

1cfd → 2f3y (9.9 Å)

2f3y → 1cfd (9.9 Å)

3.83 ± 0.43

3.50 ± 0.26

3.76 ± 0.52

3.54 ± 0.37

4.23 ± 0.31

3.80 ± 0.17

4.01 ± 0.34

3.57 ± 0.28

 

1cll → 2f3y (13.44 Å)

2f3y → 1cll (13.44 Å)

1.76 ± 0.53

0.86 ± 0.25

1.52 ± 0.31

0.80 ± 0.20

1.44 ± 0.25

1.06 ± 0.31

1.50 ± 0.20

0.94 ± 0.14

AdK (214 aa)

1ake → 4ake (6.95 Å)

4ake → 1ake (6.95 Å)

4.20 ± 0.51

4.48 ± 0.86

4.39 ± 0.47

5.62 ± 0.80

5.47 ± 0.28

5.94 ± 0.15

4.32 ± 0.41

5.09 ± 0.69

  1. Weighting schemes for global bias over node selection are compared here. No local bias is used in the expansion procedure.