Table 1 Number of water molecules in different spheres inside the CDs cavity.

From: Exploring the role of cyclodextrins as a cholesterol scavenger: a molecular dynamics investigation of conformational changes and thermodynamics

Distance

Systems

0–0.5 nm

0.5–0.8 nm

0.8–0.9 nm

0.9–1.0 nm

0–1.0 nm (total)

Water + βCD

9.56 (± 0.13)

20.38 (± 0.27)

22.44 (± 0.36)

46.45 (± 0.52)

98.84 (± 0.47)

Water + βCD + cholesterol

0.07 (± 0.02)

11.07 (± 0.30)

20.47 (± 0.42)

46.10 (± 0.57)

77.72 (± 0.45)

Water + MβCD

0.90 (± 0.06)

19.53 (± 0.60)

27.41 (± 0.42)

36.08 (± 0.71)

83.93 (± 0.45)

Water + MβCD + cholesterol

0.10 (± 0.04)

7.63 (± 0.23)

15.14 (± 0.36)

38.25 (± 0.61)

61.14 (± 0.50)

Water + 2HβCD

1.56 (± 0.10)

21.54 (± 0.38)

23.06 (± 0.28)

34.73 (± 0.47)

80.89 (± 0.19)

Water + 2HβCD + cholesterol

0.15 (± 0.08)

5.50 (± 0.68)

13.47 (± 0.21)

35.91 (± 0.83)

55.04 (± 0.63)

  1. All results were obtained from the last 10% of the simulation time.
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