Pteroic acid (PT1) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.055
Number of clusters	27
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.8799
ΔG_strain (kcal/mol)	0.0943

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2654	0	2.6527
2	2263	0.0943	0.7452
3	1926	0.1898	2.1997
4	1495	0.3398	1.8704
5	1159	0.4906	2.2007
6	481	1.0114	1.9062

3D View