O-methyl-n-[(2s)-4-methyl-2-(sulfanylmethyl)pentanoyl]-l-tyrosine (0QI) 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	32
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2123
ΔG_strain (kcal/mol)	0.4231

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2638	0	0.9131
2	2192	0.1096	1.6054
3	1773	0.2353	2.0651
4	1291	0.4231	0.8392
5	841	0.6769	2.0715
6	600	0.8769	0.9694
7	184	1.5768	2.6223

3D View