67
Umbrella histograms
CC:2-HP-B-CYCL
30000
25000
20000
15000
10000
5000
0 0
1
2
3
4
5
count
ξ (nm)
Fig. 13 Computed histograms after WHAM analysis of the umbrella sampling simulations. A good overlap
between subsequent histograms indicates a good sampling which will produce converged energy plots
Umbrella potential
CC:2-HP-B-CYCL
0
1
2
3
4
5
0
5
10
15
20
E (kcal mol
-1
)
ξ (nm)
Fig. 14 PMF plots for the CC:2-HP-B-CD complex. The ΔG binding is calculated by the difference between the
highest and lowest energy values, given that the PMF plot converges to a plateau in long distances. In this case
the ΔG binding is 10.22 kcal/mol
Study of Candesartan Cilexetil: 2-Hydroxypropyl-β-Cyclodextrin Interactions…
Umbrella histograms
CC:2-HP-B-CYCL
30000
25000
20000
15000
10000
5000
0 0
1
2
3
4
5
count
ξ (nm)
Fig. 13 Computed histograms after WHAM analysis of the umbrella sampling simulations. A good overlap
between subsequent histograms indicates a good sampling which will produce converged energy plots
Umbrella potential
CC:2-HP-B-CYCL
0
1
2
3
4
5
0
5
10
15
20
E (kcal mol
-1
)
ξ (nm)
Fig. 14 PMF plots for the CC:2-HP-B-CD complex. The ΔG binding is calculated by the difference between the
highest and lowest energy values, given that the PMF plot converges to a plateau in long distances. In this case
the ΔG binding is 10.22 kcal/mol
Study of Candesartan Cilexetil: 2-Hydroxypropyl-β-Cyclodextrin Interactions…