4-acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2h-pyran-2-carboxylic acid (G20) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	27
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0591
ΔG_strain (kcal/mol)	0.4176

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3385	0	0.7522
2	1691	0.4109	2.3319
3	1672	0.4176	0.6169
4	1538	0.4671	0.9742
5	484	1.1518	2.1227
6	462	1.1793	2.4007
7	455	1.1884	2.4475

3D View