Cholic acid(CHD) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	36
Number of clusters representing95%	5

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.8515
ΔG_strain (kcal/mol)	0.3192

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4070	0	0.2758
2	2511	0.2860	0.7793
3	2374	0.3192	0.2327
4	536	1.2005	1.2024
5	129	2.0439	1.0904

3D View