N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester (FD2) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.125
Number of clusters	34
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.5773
ΔG_strain (kcal/mol)	0.6722

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2169	0	4.1441
	2	1246	0.3282	3.6259
	3	1214	0.3436	3.3546
	4	1077	0.4145	3.1954
	5	1033	0.4392	3.5454
	6	975	0.4735	2.1111
	7	697	0.6722	1.6689
	8	672	0.6939	3.0143
	9	463	0.9145	2.9032

3D View

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