|
Binding mode
|
ΔE
elec
|
ΔE
vdW
|
ΔG
PB
|
ΔG
SA
|
-T ΔS
|
ΔG
b
|
|---|
|
4,4’-DDE/PBS1
|
−18.8(7.8)
|
−206.2(9.5)
|
22.9(3.18)
|
−10.9(0.5)
|
14.1
|
−198.9
|
|
4,4’-DDE/PBS2
|
−3.9(1.8)
|
−196.8(9.1)
|
9.4(1.9)
|
−11.2(0.5)
|
25.5
|
−177.0
|
|
4,4’-DDE/PBS3
|
−10.9(6.1)
|
−119.7(16.8)
|
11.8(6.7)
|
−6.4(0.9)
|
29.6
|
−95.6
|
|
4,4’-DDE/PBS4
|
−2.1(2.5)
|
−147.2(12.4)
|
8.4(2.2)
|
−8.3(0.7)
|
20.4
|
−128.8
|
|
4,4’-DDE/PBS5
|
−4.0(4.9)
|
−120.0(20.4)
|
8.8(2.7)
|
−6.2(1.4)
|
23.9
|
−97.5
|
|
CB-153/PBS1
|
−5.6(5.8)
|
−164.8(9.8)
|
25.7(4.2)
|
−9.1(0.6)
|
11.0
|
−142.8
|
|
CB-153/PBS2
|
−4.3(2.2)
|
−197.8(9.2)
|
10.2(1.9)
|
−11.3(0.5)
|
10.4
|
−192.9
|
|
CB-153/PBS3
|
−2.8(4.5)
|
−121.8(18.9)
|
13.3(2.5)
|
−6.6(1.0)
|
14.6
|
−103.3
|
|
CB-153/PBS4
|
0.1(0.8)
|
−131.2(8.8)
|
7.2(2.1)
|
−8.2(0.6)
|
10.4
|
−121.7
|
|
CB-153/PBS5
|
−4.3(3.8)
|
−130.3(15.0)
|
12.9(3.5)
|
−7.2(1.3)
|
8.2
|
−120.7
|
|
DHT/PBS2
|
−41.8(12.1)
|
−195.5(9.9)
|
12.6(11.5)
|
−10.5(0.5)
|
26.2
|
−209.0
|
- The unit is in kJ/mol and values in parentheses are standard deviations of average.
