Project Summary TOSYL-D-PROLINE - Bioactive Conformational Ensemble

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.1780
ΔG_strain (kcal/mol)	0.6265

M06 level
ΔG_dist (kcal/mol)	-0.025
ΔG_strain (kcal/mol)	-0.499

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	1.1734	0.848	0.1824	0.8244
2	0.6771	0.3379	0.6862	1.7637
3	1.3386	0.8835	0.4585	0
4	1.1616	1.9052	0	1.1519
5	2.2481	0.5074	2.1114	0.1457

3D View

Bioactive Conformational Ensemble Energies

Tosyl-d-proline(TPR) Summary