2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide (G26) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.17
Number of clusters	24
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6168
ΔG_strain (kcal/mol)	0.6760

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2042	0	3.7652
	2	1600	0.1444	3.8955
	3	1448	0.2035	4.257
	4	1376	0.2337	4.0165
	5	1073	0.3810	4.3087
	6	750	0.5931	2.8754
	7	660	0.6688	4.2081
	8	652	0.6760	2.6791

3D View

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