1-[n-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-d-phenylalanyl]piperidine (MID) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.15
Number of clusters	28
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3179
ΔG_strain (kcal/mol)	0.4882

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2463	0	2.8362
	2	1430	0.3219	3.8471
	3	1425	0.3240	3.9273
	4	1264	0.3950	3.6504
	5	1080	0.4882	1.6332
	6	710	0.7366	3.5902
	7	594	0.8422	4.4129
	8	486	0.9610	2.8148
	9	379	1.1083	2.2421

3D View

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