[((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid (MEL) 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	27
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.6392
ΔG_strain (kcal/mol)	1.7336

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2167	0	3.1303
	2	1412	0.2536	3.1114
	3	1254	0.3239	3.3533
	4	1228	0.3363	2.3303
	5	939	0.4952	3.7114
	6	888	0.5283	3.3446
	7	845	0.5576	3.1759
	8	552	0.8098	2.156
	9	116	1.7336	2.087

3D View

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