Methylamino-phenylalanyl-leucyl-hydroxamic acid (PLH) 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	36
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7576
ΔG_strain (kcal/mol)	1.1066

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3331	0	1.6774
2	2363	0.2033	1.6892
3	1115	0.6481	2.1986
4	1041	0.6887	1.579
5	815	0.8337	2.9546
6	514	1.1066	1.55
7	342	1.3479	1.6859

3D View