Folic acid (FOL) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.095
Number of clusters	32
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0489
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1701	0	1.1001
	2	1468	0.0872	1.7261
	3	1210	0.2016	1.6195
	4	1031	0.2965	1.9512
	5	978	0.3277	1.797
	6	883	0.3882	1.2638
	7	716	0.5124	2.0316
	8	710	0.5173	2.078
	9	528	0.6927	1.757
	10	222	1.2058	2.4936

3D View

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