9-(4-hydroxybutyl)-n2-phenylguanine (BPG) 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	27
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1955
ΔG_strain (kcal/mol)	0.2149

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	1909	0	2.6015
2	1875	0.0106	1.9342
3	1356	0.2025	1.8218
4	1349	0.2056	1.1232
5	1328	0.2149	0.8869
6	1080	0.3373	1.7044
7	979	0.3954	1.4961

3D View