3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester (RPR) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	31
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1567
ΔG_strain (kcal/mol)	0.2027

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1997	0	2.701
	2	1775	0.0697	2.4206
	3	1418	0.2027	1.4811
	4	928	0.4538	2.1007
	5	790	0.5491	1.9803
	6	650	0.6646	2.458
	7	649	0.6655	2.2779
	8	600	0.7120	2.5805
	9	358	1.0178	3.3082
	10	356	1.0212	2.2415

3D View

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