1-(5-isoquinolinesulfonyl)-2-methylpiperazine (IQP) 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 representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.8551
ΔG_strain (kcal/mol)	1.2096

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3362	0	1.2456
2	1956	0.3207	1.7545
3	1729	0.3938	1.8417
4	1080	0.6724	2.2375
5	1069	0.6785	1.2554
6	436	1.2096	0.4813
7	234	1.5781	1.6919

3D View