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Table 2 Root Mean Square deviations

From: Can molecular dynamics simulations help in discriminating correct from erroneous protein 3D models?

  

300 K

350 K

400 K

Class

Models

Mean

sd

Mean

sd

Mean

sd

all-α

NS0

1.3

0.21

1.8

0.38

2.3

0.43

 

ST1

2.2

0.31

2.2

0.31

3.0

0.56

 

ST2

2.8

0.32

3.4

0.46

4.6

0.65

 

ST3

3.6

0.48

3.9

0.55

5.3

1.17

 

DT1

5.8

0.80

6.2

1.19

9.8

2.17

 

DT2

2.7

0.45

3.5

0.55

4.8

0.92

all-β

NS0

1.9

0.19

2.2

0.26

2.2

0.25

 

ST1

2.4

0.29

2.2

0.29

2.9

0.30

 

ST2

2.3

0.27

2.7

0.53

3.6

0.52

 

DT1b

2.9

0.28

3.5

0.42

4.4

0.45

 

DT1a

3.7

0.50

4.0

0.49

5.5

0.97

 

DT2

2.8

0.41

4.1

0.89

6.5

1.22

αβ

NS0

1.6

0.22

2.2

0.25

2.9

0.37

 

ST1

2.6

0.26

3.3

0.38

3.6

0.36

 

ST2

3.3

0.33

4.2

0.40

5.2

0.60

 

ST3

3.4

0.31

5.0

0.48

5.0

0.52

 

DT1

4.4

0.68

6.2

0.61

7.7

0.79

 

DT2

3.6

0.50

4.3

0.52

5.9

0.70

  1. For each models, RMSd between the initial conformation of the trajectory and conformations taken every 10 ps along the trajectory at different temperatures. mean: average value along the trajectory, sd: standard deviation. All figures are in Å