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	27
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6495
ΔG_strain (kcal/mol)	0.7716

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2271	0	3.0995
	2	1821	0.1307	2.6901
	3	1156	0.3998	1.635
	4	974	0.5013	1.8501
	5	944	0.5198	1.6262
	6	889	0.5553	2.6179
	7	751	0.6552	2.5843
	8	617	0.7716	1.4576

3D View

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