Table 2. Average values of entropy change TΔS from covariance matrix method.
TΔS | |
---|---|
Bak-Bcl-xL c-l-r | -29.5 (0.9) |
HBS 2a-Bcl-xLc-l-r | -109.1 (0.9) |
HBS 2b-Bcl-xLc-l-r | -42.0 (0.8) |
Bak in Bak-Bcl-xL b-f | -32.7 (0.6) |
Bcl-xL in Bak-Bcl-xL b-f | 4.5 (1.3) |
HBS helix 2a in Bak-Bcl-xL b-f | -60.66 (0.21) |
Bcl-xL in Bak-Bcl-xL b-f | -55.98 (1.45) |
HBS helix 2b in Bak-Bcl-xL b-f | -38.33 (0.49) |
Bcl-xL in Bak-Bcl-xL b-f | -9.40 (0.42) |
(c: complex; l: ligand; r: receptor; b: bound state; f: free state all the units are kcal/mol, numbers in parentheses are standard deviations, all the values are averaged from the entropy values of last 2 ns of all trajectories)