D-[(n-hydroxyamino)carbonyl]phenylalanine (INF) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.05
Number of clusters 28
Number of clusters representing 95% 3
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 0.6483
ΔGstrain (kcal/mol) 0.0398
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 3579 0 1.5672
2 3346 0.0398 0.3756
3 2627 0.1831 1.3948
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)