Folic acid (FOL) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	35
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.5963
ΔG_strain (kcal/mol)	0.5860

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1816	0	2.403
	2	1795	0.0068	1.6702
	3	1599	0.0753	2.8443
	4	1065	0.3160	2.1132
	5	898	0.4170	2.5152
	6	698	0.5662	2.1314
	7	678	0.5834	1.9901
	8	675	0.5860	1.3952
	9	644	0.6139	2.6544

3D View

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