N-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid(TP4) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.105
Number of clusters	34
Number of clusters representing95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7317
ΔG_strain (kcal/mol)	0.9931

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2873	0	2.0695
	2	1887	0.2489	2.4972
	3	1339	0.4520	3.4376
	4	1230	0.5023	2.9586
	5	774	0.7766	3.2291
	6	617	0.9109	3.7285
	7	537	0.9931	1.9696
	8	372	1.2105	2.3602

3D View

Download Conformations