4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline (TP3) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.085
Number of clusters	38
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.5588
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3892	0	1.0359
	2	2989	0.1563	1.8046
	3	713	1.0050	1.7931
	4	675	1.0374	1.4343
	5	625	1.0830	2.3039
	6	506	1.2081	2.1826
	7	226	1.6854	2.618
	8	212	1.7233	1.566

3D View

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