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Table 4 Percentage of secondary structures

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

Class

Model

300 K

350 K

400 K

all-α

NS0

96

90

81

 

ST1

87

85

74

 

ST2

90

61

45

 

ST3

71

50

24

 

DT1

54

47

13

 

DT2

38

13

10

all-β

NS0

69

61

55

 

ST1

55

58

47

 

ST2

41

40

34

 

DT1b

59

52

26

 

DT1a

11

20

9

 

DT2

87

67

38

αβ

NS0

80

73

65

 

ST1

68

51

48

 

ST2

52

33

16

 

ST3

52

43

37

 

DT1

41

27

0

 

DT2

44

31

8

  1. Percentage of residues having a periodic secondary structure (α helix or β strand) in the trajectory initial conformation that keep this secondary structure in 95% of the trajectory conformations. Conformations along the trajectories have been minimised in vacuum.