N-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide (IQB) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	28
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1017
ΔG_strain (kcal/mol)	0.1504

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2006	0	3.0113
	2	1556	0.1504	1.9865
	3	1371	0.2253	2.9784
	4	1275	0.2683	2.5291
	5	1005	0.4092	2.4799
	6	827	0.5247	2.367
	7	636	0.6802	2.2684
	8	500	0.8227	2.9097
	9	274	1.1789	2.5604

3D View

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