4-(n-hydroxyamino)-2r-isobutyl-2s-(2-thienylthiomethyl)succinyl-l-phenylalanine-n-methylamide (BAT) 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	33
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.1027
ΔG_strain (kcal/mol)	1.2877

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2525	0	2.0557
	2	2335	0.0463	2.0467
	3	1426	0.3383	2.6957
	4	1100	0.4920	1.7157
	5	1051	0.5190	2.1042
	6	723	0.7405	3.0485
	7	384	1.1152	2.8469
	8	287	1.2877	1.6353

3D View

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