D-leucyl-n-(4-fluorobenzyl)-l-phenylalaninamide (0FG) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.12
Number of clusters	31
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.6291
ΔG_strain (kcal/mol)	2.0247

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3604	0	2.2876
	2	1775	0.4194	2.1201
	3	1696	0.4463	1.9785
	4	1045	0.7331	2.2302
	5	911	0.8144	2.0387
	6	252	1.5754	3.1396
	7	137	1.9363	2.3437
	8	118	2.0247	1.4603

3D View

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