Ibuprofen (IBP) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.065
Number of clusters	27
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9361
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2058	0	0.5457
	2	1788	0.0832	1.1152
	3	1446	0.2090	1.3583
	4	1357	0.2466	1.2571
	5	1152	0.3436	0.5729
	6	1087	0.3780	0.731
	7	492	0.8474	1.1516
	8	316	1.1096	0.7301
	9	283	1.1749	1.4471

3D View

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