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%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2880
ΔG_strain (kcal/mol)	0.4202

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2310	0	1.3109
	2	1689	0.1854	0.9699
	3	1515	0.2498	1.0801
	4	1486	0.2612	1.1465
	5	1211	0.3824	0.8245
	6	1136	0.4202	0.5836
	7	377	1.0734	0.711
	8	266	1.2800	1.1799

3D View

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