Methotrexate (MTX) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	23
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1719
ΔG_strain (kcal/mol)	0.0555

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1518	0	1.7604
	2	1498	0.0078	2.1677
	3	1436	0.0328	1.9284
	4	1382	0.0555	1.3948
	5	1230	0.1245	2.439
	6	1221	0.1289	2.59
	7	852	0.3420	2.1037
	8	406	0.7809	2.4216

3D View

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