2-[3-methyl-4-(n-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester (FRG) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.115
Number of clusters	38
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7240
ΔG_strain (kcal/mol)	1.0420

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3161	0	3.0358
	2	1623	0.3947	3.3584
	3	1047	0.6543	2.7147
	4	1016	0.6721	1.8597
	5	584	1.0000	2.5464
	6	544	1.0420	1.2337
	7	485	1.1100	2.4535
	8	427	1.1854	1.9859
	9	410	1.2095	2.1636
	10	287	1.4207	1.5903

3D View

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