3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid (GKN) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	26
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2896
ΔG_strain (kcal/mol)	0.2454

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1715	0	1.4672
	2	1698	0.0058	1.1869
	3	1606	0.0388	1.2875
	4	1133	0.2454	0.7689
	5	830	0.4297	1.1333
	6	820	0.4369	1.2486
	7	774	0.4711	1.6782
	8	487	0.7455	1.4399
	9	437	0.8096	1.6876

3D View

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